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PUBCHEM-ZINC06067958

 MMsINC code: MMs03520922
Type: Neutral
Formula: C19H28O4
SMILES:   OC1CC2C3C(CCC2(C)C1=O)C1(C(CC(O)CC1)=CC3)CO
InChI:   InChI=1/C19H28O4/c1-18-6-5-14-13(15(18)9-16(22)17(18)23)3-2-11-8-12(21)4-7-19(11,14)10-20/h2,12-16,20-22H,3-10H2,1H3/t12-,13-,14+,15+,16-,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.429 g/mol  logS: -1.95636  SlogP: 1.8224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156119  Sterimol/B1: 2.93065  Sterimol/B2: 3.06623  Sterimol/B3: 4.88667
  Sterimol/B4: 5.58147  Sterimol/L: 14.151 
 
 Surface and Volume Properties
  Accessible surface: 502.082  Positive charged surface: 373.398  Negative charged surface: 128.684  Volume: 308.875
  Hydrophobic surface: 326.194  Hydrophilic surface: 175.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.