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NCID-ZINC05479292

 MMsINC code: MMs02465136
Type: Neutral
Formula: C30H36O5
SMILES:   Oc1c2c(cc(C)c1CC=C(C)C)cc1c(C(=O)CC(=O)C1(CC=C(C)C)C\C=C(\CO
)/C)c2O
InChI:   InChI=1/C30H36O5/c1-17(2)7-8-22-20(6)13-21-14-23-27(29(35)26(21)28(22)34)24(32)15-25(33)30(23,11-9-18(3)4)12-10-19(5)16-31/h7,9-10,13-14,31,34-35H,8,11-12,15-16H2,1-6H3/b19-10+/t30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.613 g/mol  logS: -7.15091  SlogP: 6.14639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149196  Sterimol/B1: 2.21245  Sterimol/B2: 4.30649  Sterimol/B3: 7.67789
  Sterimol/B4: 7.76174  Sterimol/L: 19.1778 
 
 Surface and Volume Properties
  Accessible surface: 756.194  Positive charged surface: 504.017  Negative charged surface: 245.337  Volume: 477.375
  Hydrophobic surface: 580.057  Hydrophilic surface: 176.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02465138
NCID-ZINC05479292


MMs02465137
NCID-ZINC05479292