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NCID-ZINC05607858

 MMsINC code: MMs02480163
Type: Neutral
Formula: C27H44O2
SMILES:   OC1CC2=CCC3C4CCC(C(C(=O)CCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H44O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-24,28H,6,8-16H2,1-5H3/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)=162.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.647 g/mol  logS: -7.94613  SlogP: 6.5677  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0795704  Sterimol/B1: 2.78717  Sterimol/B2: 4.18041  Sterimol/B3: 4.46409
  Sterimol/B4: 7.37465  Sterimol/L: 17.5941 
 
 Surface and Volume Properties
  Accessible surface: 661.8  Positive charged surface: 496.063  Negative charged surface: 165.737  Volume: 432.625
  Hydrophobic surface: 514.399  Hydrophilic surface: 147.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.