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NCID-ZINC01560197

 MMsINC code: MMs02222683
Type: Neutral
Formula: C9H11NO2
SMILES:   OC(=O)Cc1ccc(NC)cc1
InChI:   InChI=1/C9H11NO2/c1-10-8-4-2-7(3-5-8)6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.21221  SlogP: 1.35537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670932  Sterimol/B1: 2.87855  Sterimol/B2: 3.1022  Sterimol/B3: 3.1122
  Sterimol/B4: 4.5931  Sterimol/L: 12.7672 
 
 Surface and Volume Properties
  Accessible surface: 372.334  Positive charged surface: 259.83  Negative charged surface: 112.505  Volume: 164
  Hydrophobic surface: 254.331  Hydrophilic surface: 118.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02222684
NCID-ZINC01560197