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NCID-ZINC01600715

 MMsINC code: MMs02253797
Type: Neutral
Formula: C15H18O2
SMILES:   OC(=O)C(C)C=1c2c(CCC=1)c(ccc2C)C
InChI:   InChI=1/C15H18O2/c1-9-7-8-10(2)14-12(9)5-4-6-13(14)11(3)15(16)17/h6-8,11H,4-5H2,1-3H3,(H,16,17)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.307 g/mol  logS: -3.59391  SlogP: 3.35371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126658  Sterimol/B1: 3.2641  Sterimol/B2: 3.69566  Sterimol/B3: 4.66554
  Sterimol/B4: 5.29805  Sterimol/L: 12.1732 
 
 Surface and Volume Properties
  Accessible surface: 441.686  Positive charged surface: 284.033  Negative charged surface: 157.653  Volume: 235.125
  Hydrophobic surface: 335.403  Hydrophilic surface: 106.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02253798
NCID-ZINC01600715