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NCID-ZINC04900106

 MMsINC code: MMs02414718
Type: Neutral
Formula: C19H30O3
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC(=O)CC1)CC3)CO
InChI:   InChI=1/C19H30O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h12,14-17,20,22H,2-11H2,1H3/t12-,14-,15-,16-,17-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.446 g/mol  logS: -3.07651  SlogP: 2.9315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146471  Sterimol/B1: 2.45543  Sterimol/B2: 3.23536  Sterimol/B3: 4.85804
  Sterimol/B4: 5.59691  Sterimol/L: 14.4148 
 
 Surface and Volume Properties
  Accessible surface: 495.239  Positive charged surface: 376.577  Negative charged surface: 118.663  Volume: 305.25
  Hydrophobic surface: 365.477  Hydrophilic surface: 129.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.