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PUBCHEM-ZINC06357525

 MMsINC code: MMs03683876
Type: Neutral
Formula: C27H34O
SMILES:   O=C/C(/C=C/1\C23C(CC=CC2)(C=CC=C3)\C(\CC\1)=C\C=C(/C(CC)C)\C
)=C\C
InChI:   InChI=1/C27H34O/c1-5-21(3)22(4)11-12-24-13-14-25(19-23(6-2)20-28)27-17-9-7-15-26(24,27)16-8-10-18-27/h6-12,15,17,19-21H,5,13-14,16,18H2,1-4H3/b22-11+,23-6+,24-12+,25-19+/t21-,26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.568 g/mol  logS: -7.76761  SlogP: 7.2194  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135704  Sterimol/B1: 3.45017  Sterimol/B2: 3.50295  Sterimol/B3: 5.86057
  Sterimol/B4: 7.62889  Sterimol/L: 15.8233 
 
 Surface and Volume Properties
  Accessible surface: 649.793  Positive charged surface: 449.939  Negative charged surface: 199.854  Volume: 414.125
  Hydrophobic surface: 521.815  Hydrophilic surface: 127.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.