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NCID-ZINC04792117

 MMsINC code: MMs02406455
Type: Neutral
Formula: C20H30O4
SMILES:   O1C(=O)C(CC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C)C=O
InChI:   InChI=1/C20H30O4/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(23)24-20/h11-17,22H,3-10H2,1-2H3/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)=117.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.456 g/mol  logS: -4.2726  SlogP: 3.1106  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142675  Sterimol/B1: 2.68611  Sterimol/B2: 2.98721  Sterimol/B3: 4.62783
  Sterimol/B4: 6.30563  Sterimol/L: 14.7433 
 
 Surface and Volume Properties
  Accessible surface: 520.637  Positive charged surface: 356.184  Negative charged surface: 164.453  Volume: 325.5
  Hydrophobic surface: 333.921  Hydrophilic surface: 186.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.