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IBS-ZINC00519267

 MMsINC code: MMs01744271
Type: Neutral
Formula: C19H28O2
SMILES:   O=C1CCC2C3C(CCC12C)C1(C(CC(=O)CC1)CC3)C
InChI:   InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,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)=91.9561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.431 g/mol  logS: -4.4408  SlogP: 4.1673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16339  Sterimol/B1: 2.36192  Sterimol/B2: 4.10887  Sterimol/B3: 4.72298
  Sterimol/B4: 4.98566  Sterimol/L: 13.4623 
 
 Surface and Volume Properties
  Accessible surface: 472.439  Positive charged surface: 316.892  Negative charged surface: 155.547  Volume: 294.375
  Hydrophobic surface: 365.265  Hydrophilic surface: 107.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.