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NCID-ZINC04803064

 MMsINC code: MMs02407859
Type: Neutral
Formula: C29H40O4
SMILES:   O(C(=O)C)C1CC2CCC3C4CC5C(C4(C)C(=O)CC3C2(CC1)C)C(=O)C=C1C5CC
CC1
InChI:   InChI=1/C29H40O4/c1-16(30)33-19-10-11-28(2)18(13-19)8-9-21-23(28)15-26(32)29(3)24(21)14-22-20-7-5-4-6-17(20)12-25(31)27(22)29/h12,18-24,27H,4-11,13-15H2,1-3H3/t18-,19-,20-,21+,22-,23-,24-,27-,28-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.635 g/mol  logS: -7.2359  SlogP: 5.6814  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110005  Sterimol/B1: 4.14341  Sterimol/B2: 4.16158  Sterimol/B3: 4.34515
  Sterimol/B4: 6.61283  Sterimol/L: 18.7235 
 
 Surface and Volume Properties
  Accessible surface: 671.886  Positive charged surface: 457.726  Negative charged surface: 214.16  Volume: 447.875
  Hydrophobic surface: 542.768  Hydrophilic surface: 129.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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: no related molecules available.