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PUBCHEM-ZINC05751264

 MMsINC code: MMs03370732
Type: Neutral
Formula: C27H46O2
SMILES:   OC1CC2=CCC3C4CCC(C(CCCC(O)(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.663 g/mol  logS: -8.49083  SlogP: 6.5036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513978  Sterimol/B1: 2.17668  Sterimol/B2: 3.16765  Sterimol/B3: 4.75048
  Sterimol/B4: 6.52195  Sterimol/L: 21.2113 
 
 Surface and Volume Properties
  Accessible surface: 679.94  Positive charged surface: 511.156  Negative charged surface: 168.784  Volume: 438.25
  Hydrophobic surface: 505.219  Hydrophilic surface: 174.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.