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NCID-ZINC05607837

 MMsINC code: MMs02480156
Type: Neutral
Formula: C28H40O2
SMILES:   OC1CC2CCC3C4CCC(C(C(=O)c5ccccc5)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H40O2/c1-18(26(30)19-7-5-4-6-8-19)23-11-12-24-22-10-9-20-17-21(29)13-15-27(20,2)25(22)14-16-28(23,24)3/h4-8,18,20-25,29H,9-17H2,1-3H3/t18-,20-,21-,22+,23-,24-,25+,27-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.626 g/mol  logS: -8.99493  SlogP: 6.5252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153319  Sterimol/B1: 3.32793  Sterimol/B2: 3.91981  Sterimol/B3: 4.95035
  Sterimol/B4: 8.2026  Sterimol/L: 14.564 
 
 Surface and Volume Properties
  Accessible surface: 645.745  Positive charged surface: 446.095  Negative charged surface: 199.65  Volume: 427.75
  Hydrophobic surface: 529.398  Hydrophilic surface: 116.347
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.