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ASINEX-ZINC00267942

 MMsINC code: MMs00103663
Type: Neutral
Formula: C14H18O3
SMILES:   OC(C(O)=O)(C1CCCCC1)c1ccccc1
InChI:   InChI=1/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.295 g/mol  logS: -3.32611  SlogP: 2.8506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221997  Sterimol/B1: 3.38595  Sterimol/B2: 3.51532  Sterimol/B3: 4.24198
  Sterimol/B4: 6.0545  Sterimol/L: 12.1067 
 
 Surface and Volume Properties
  Accessible surface: 437.633  Positive charged surface: 284.578  Negative charged surface: 153.055  Volume: 232.375
  Hydrophobic surface: 338.812  Hydrophilic surface: 98.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00103664
ASINEX-ZINC00267942