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NCID-ZINC04655175

 MMsINC code: MMs02392523
Type: Neutral
Formula: C19H30O3
SMILES:   OC1C2C(C3CCC(=O)C3(C1)C)CCC1CC(O)CCC12C
InChI:   InChI=1/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12-,13-,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)=122.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.446 g/mol  logS: -2.8885  SlogP: 2.9299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14842  Sterimol/B1: 1.969  Sterimol/B2: 4.79728  Sterimol/B3: 4.89503
  Sterimol/B4: 5.60441  Sterimol/L: 14.1589 
 
 Surface and Volume Properties
  Accessible surface: 491.094  Positive charged surface: 362.987  Negative charged surface: 128.108  Volume: 308.625
  Hydrophobic surface: 342.809  Hydrophilic surface: 148.285
 
 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.