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NCID-ZINC01689940

 MMsINC code: MMs02322345
Type: Neutral
Formula: C13H18O2
SMILES:   OC(=O)c1ccc(cc1)C(CC)(CC)C
InChI:   InChI=1/C13H18O2/c1-4-13(3,5-2)11-8-6-10(7-9-11)12(14)15/h6-9H,4-5H2,1-3H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.285 g/mol  logS: -4.4043  SlogP: 3.4625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132404  Sterimol/B1: 2.49438  Sterimol/B2: 2.95259  Sterimol/B3: 4.10991
  Sterimol/B4: 6.06182  Sterimol/L: 12.8073 
 
 Surface and Volume Properties
  Accessible surface: 421.973  Positive charged surface: 263.464  Negative charged surface: 158.509  Volume: 219
  Hydrophobic surface: 271.192  Hydrophilic surface: 150.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02322346
NCID-ZINC01689940