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PUBCHEM-ZINC04774948

 MMsINC code: MMs03169520
Type: Neutral
Formula: C27H42O4
SMILES:   O(C(=O)C)C1CC2C=CC3C4CCC(C(CCC(OC)=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H42O4/c1-17(6-11-25(29)30-5)22-9-10-23-21-8-7-19-16-20(31-18(2)28)12-14-26(19,3)24(21)13-15-27(22,23)4/h7-8,17,19-24H,6,9-16H2,1-5H3/t17-,19-,20-,21+,22-,23-,24+,26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=245.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.629 g/mol  logS: -8.10149  SlogP: 5.9423  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0925794  Sterimol/B1: 2.16534  Sterimol/B2: 5.249  Sterimol/B3: 6.16511
  Sterimol/B4: 6.88274  Sterimol/L: 19.2085 
 
 Surface and Volume Properties
  Accessible surface: 706.483  Positive charged surface: 514.885  Negative charged surface: 191.598  Volume: 439.875
  Hydrophobic surface: 561.191  Hydrophilic surface: 145.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.