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INDOFINE-ZINC04349902

 MMsINC code: MMs02092135
Type: Neutral
Formula: C30H48O4
SMILES:   OC1CCC2(C(C1(C)C)C(O)CC1(C2CC=C2C3CC(CCC3(CCC12C)C(O)=O)(C)C
)C)C
InChI:   InChI=1/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22-,23+,27+,28+,29+,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=233.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.71 g/mol  logS: -6.96364  SlogP: 6.2044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227017  Sterimol/B1: 3.31714  Sterimol/B2: 3.43435  Sterimol/B3: 5.70507
  Sterimol/B4: 7.89057  Sterimol/L: 14.0378 
 
 Surface and Volume Properties
  Accessible surface: 641.685  Positive charged surface: 460.596  Negative charged surface: 181.09  Volume: 480.25
  Hydrophobic surface: 404.07  Hydrophilic surface: 237.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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


MMs02092136
INDOFINE-ZINC04349902