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PUBCHEM-ZINC04099146

 MMsINC code: MMs03091426
Type: Neutral
Formula: C29H48O2
SMILES:   OC1CCC2(C(CC=C3C4CCC(C(CCCC(C)C)C)C4(CCC23)C)C1(C=O)C)C
InChI:   InChI=1/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3/t20-,22-,23+,24-,25-,26+,27-,28-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.701 g/mol  logS: -9.81253  SlogP: 7.2038  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0566898  Sterimol/B1: 2.07332  Sterimol/B2: 4.17918  Sterimol/B3: 5.18228
  Sterimol/B4: 5.57404  Sterimol/L: 21.1079 
 
 Surface and Volume Properties
  Accessible surface: 710.623  Positive charged surface: 522.586  Negative charged surface: 188.036  Volume: 466.75
  Hydrophobic surface: 519.918  Hydrophilic surface: 190.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.