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NCID-ZINC01720159

 MMsINC code: MMs02345146
Type: Neutral
Formula: C9H11NO2
SMILES:   OC(=O)c1cc(C)c(NC)cc1
InChI:   InChI=1/C9H11NO2/c1-6-5-7(9(11)12)3-4-8(6)10-2/h3-5,10H,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.31121  SlogP: 1.73492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224558  Sterimol/B1: 2.24425  Sterimol/B2: 2.38121  Sterimol/B3: 2.51183
  Sterimol/B4: 6.1454  Sterimol/L: 11.8612 
 
 Surface and Volume Properties
  Accessible surface: 362.233  Positive charged surface: 245.798  Negative charged surface: 116.435  Volume: 163
  Hydrophobic surface: 251.813  Hydrophilic surface: 110.42
 
 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


MMs02345147
NCID-ZINC01720159