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ACROSORGANICS-ZINC02036274

 MMsINC code: MMs00012572
Type: Neutral
Formula: C10H12O2
SMILES:   OC(=O)C(CC)c1ccccc1
InChI:   InChI=1/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.204 g/mol  logS: -2.13274  SlogP: 2.2648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229954  Sterimol/B1: 2.47515  Sterimol/B2: 3.56967  Sterimol/B3: 3.78717
  Sterimol/B4: 5.5035  Sterimol/L: 10.9953 
 
 Surface and Volume Properties
  Accessible surface: 365.723  Positive charged surface: 220.915  Negative charged surface: 144.808  Volume: 169.125
  Hydrophobic surface: 265.939  Hydrophilic surface: 99.784
 
 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


MMs00012573
ACROSORGANICS-ZINC02036274