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PUBCHEM-ZINC03601693

 MMsINC code: MMs03019059
Type: Neutral
Formula: C10H13NO2
SMILES:   OC(=O)C(C)c1ccc(NC)cc1
InChI:   InChI=1/C10H13NO2/c1-7(10(12)13)8-3-5-9(11-2)6-4-8/h3-7,11H,1-2H3,(H,12,13)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.41398  SlogP: 1.9164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108759  Sterimol/B1: 2.26788  Sterimol/B2: 3.0805  Sterimol/B3: 4.11215
  Sterimol/B4: 4.93496  Sterimol/L: 12.6083 
 
 Surface and Volume Properties
  Accessible surface: 387.548  Positive charged surface: 268.58  Negative charged surface: 118.968  Volume: 182.125
  Hydrophobic surface: 258.537  Hydrophilic surface: 129.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03019060
PUBCHEM-ZINC03601693