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NCID-ZINC04706030

 MMsINC code: MMs02394701
Type: Neutral
Formula: C19H24O4
SMILES:   O1C2(CC(O)C3C(C2CCC1=O)CCC1=CC(=O)C=CC13C)C
InChI:   InChI=1/C19H24O4/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)23-19(14,2)10-15(21)17(13)18/h7-9,13-15,17,21H,3-6,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.397 g/mol  logS: -3.56806  SlogP: 2.5607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155666  Sterimol/B1: 2.58763  Sterimol/B2: 3.13547  Sterimol/B3: 4.71769
  Sterimol/B4: 5.91683  Sterimol/L: 14.7786 
 
 Surface and Volume Properties
  Accessible surface: 485.837  Positive charged surface: 306.875  Negative charged surface: 178.963  Volume: 299.875
  Hydrophobic surface: 327.85  Hydrophilic surface: 157.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.