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NCID-ZINC05029443

 MMsINC code: MMs02430139
Type: Neutral
Formula: C27H44O
SMILES:   O=C1C2C=CCCC2(C2C(C3CCC(C(CCCC(C)C)C)C3(CC2)C)C1)C
InChI:   InChI=1/C27H44O/c1-18(2)9-8-10-19(3)21-12-13-22-20-17-25(28)24-11-6-7-15-26(24,4)23(20)14-16-27(21,22)5/h6,11,18-24H,7-10,12-17H2,1-5H3/t19-,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)=234.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.648 g/mol  logS: -10.4224  SlogP: 7.4528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908572  Sterimol/B1: 2.97738  Sterimol/B2: 3.86966  Sterimol/B3: 4.083
  Sterimol/B4: 8.58639  Sterimol/L: 17.2476 
 
 Surface and Volume Properties
  Accessible surface: 643.638  Positive charged surface: 464.677  Negative charged surface: 178.961  Volume: 419.375
  Hydrophobic surface: 502.58  Hydrophilic surface: 141.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.