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APOLLO-ZINC00108223

 MMsINC code: MMs00042811
Type: Neutral
Formula: C12H13NO2
SMILES:   OC(=O)CCn1cc(c2c1cccc2)C
InChI:   InChI=1/C12H13NO2/c1-9-8-13(7-6-12(14)15)11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -1.60702  SlogP: 2.69082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634772  Sterimol/B1: 2.37906  Sterimol/B2: 2.74446  Sterimol/B3: 3.10829
  Sterimol/B4: 7.78966  Sterimol/L: 12.4937 
 
 Surface and Volume Properties
  Accessible surface: 424.282  Positive charged surface: 248.962  Negative charged surface: 169.514  Volume: 204.125
  Hydrophobic surface: 311.614  Hydrophilic surface: 112.668
 
 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


MMs00042812
APOLLO-ZINC00108223