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NCID-ZINC04802951

 MMsINC code: MMs02407791
Type: Neutral
Formula: C22H32O3
SMILES:   O1C2(CCC1=O)CCC1C3C(CCC12C)C1(C2(C(C2)CC1)C(O)C3)C
InChI:   InChI=1/C22H32O3/c1-19-8-4-16-14(15(19)5-9-21(19)10-6-18(24)25-21)11-17(23)22-12-13(22)3-7-20(16,22)2/h13-17,23H,3-12H2,1-2H3/t13-,14+,15+,16+,17-,19+,20-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.495 g/mol  logS: -4.76672  SlogP: 4.0757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165849  Sterimol/B1: 1.969  Sterimol/B2: 3.65181  Sterimol/B3: 5.17764
  Sterimol/B4: 5.72243  Sterimol/L: 15.1168 
 
 Surface and Volume Properties
  Accessible surface: 538.121  Positive charged surface: 375.201  Negative charged surface: 162.92  Volume: 347.5
  Hydrophobic surface: 397.608  Hydrophilic surface: 140.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.