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NCID-ZINC04934434

 MMsINC code: MMs02417176
Type: Neutral
Formula: C27H48O2
SMILES:   OC1CC2C3C(CCC2(C)C1C(CCCC(C)C)C)C1(C(CC(O)CC1)CC3)C
InChI:   InChI=1/C27H48O2/c1-17(2)7-6-8-18(3)25-24(29)16-23-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20+,21+,22-,23+,24-,25+,26+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.679 g/mol  logS: -9.08763  SlogP: 6.4394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622629  Sterimol/B1: 2.19215  Sterimol/B2: 3.94806  Sterimol/B3: 4.71353
  Sterimol/B4: 5.70271  Sterimol/L: 21.1562 
 
 Surface and Volume Properties
  Accessible surface: 687.618  Positive charged surface: 525.621  Negative charged surface: 161.996  Volume: 441.5
  Hydrophobic surface: 510.517  Hydrophilic surface: 177.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.