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NCID-ZINC04972769

 MMsINC code: MMs02421529
Type: Neutral
Formula: C27H44O
SMILES:   O=C1C23C(C2)CCC3(C2C(C3CCC(C(CCCC(C)C)C)C3(CC2)C)C1)C
InChI:   InChI=1/C27H44O/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(28)27-16-19(27)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-23H,6-16H2,1-5H3/t18-,19-,20-,21-,22+,23-,25-,26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.648 g/mol  logS: -10.5379  SlogP: 7.2867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632411  Sterimol/B1: 3.83292  Sterimol/B2: 3.97095  Sterimol/B3: 4.03641
  Sterimol/B4: 4.85846  Sterimol/L: 19.435 
 
 Surface and Volume Properties
  Accessible surface: 656.966  Positive charged surface: 471.786  Negative charged surface: 185.18  Volume: 428.125
  Hydrophobic surface: 519.035  Hydrophilic surface: 137.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.