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PUBCHEM-ZINC00387931

 MMsINC code: MMs02671045
Type: Neutral
Formula: C13H13NO2
SMILES:   OC(=O)c1cc(n(C)c1C)-c1ccccc1
InChI:   InChI=1/C13H13NO2/c1-9-11(13(15)16)8-12(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -2.40008  SlogP: 3.05792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232658  Sterimol/B1: 2.26943  Sterimol/B2: 2.59625  Sterimol/B3: 2.84964
  Sterimol/B4: 6.24465  Sterimol/L: 13.0353 
 
 Surface and Volume Properties
  Accessible surface: 423.781  Positive charged surface: 250.068  Negative charged surface: 173.713  Volume: 213.875
  Hydrophobic surface: 321.009  Hydrophilic surface: 102.772
 
 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


MMs02671046
PUBCHEM-ZINC00387931