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NCID-ZINC04802129

 MMsINC code: MMs02407315
Type: Neutral
Formula: C20H32O3
SMILES:   OC1CC2CCC3C4CC(CO)C(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C20H32O3/c1-19-7-5-14(22)10-13(19)3-4-15-16(19)6-8-20(2)17(15)9-12(11-21)18(20)23/h12-17,21-22H,3-11H2,1-2H3/t12-,13+,14+,15-,16+,17-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.473 g/mol  logS: -4.21863  SlogP: 3.1775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158597  Sterimol/B1: 2.51752  Sterimol/B2: 3.34683  Sterimol/B3: 4.3468
  Sterimol/B4: 6.07039  Sterimol/L: 15.0077 
 
 Surface and Volume Properties
  Accessible surface: 519.385  Positive charged surface: 396.147  Negative charged surface: 123.238  Volume: 325
  Hydrophobic surface: 373.321  Hydrophilic surface: 146.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.