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NCID-ZINC00012530

 MMsINC code: MMs02212978
Type: Neutral
Formula: C8H9NO2
SMILES:   OC(=O)c1cc(NC)ccc1
InChI:   InChI=1/C8H9NO2/c1-9-7-4-2-3-6(5-7)8(10)11/h2-5,9H,1H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.165 g/mol  logS: -1.15074  SlogP: 1.4265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120578  Sterimol/B1: 2.3743  Sterimol/B2: 2.3757  Sterimol/B3: 3.45498
  Sterimol/B4: 4.76831  Sterimol/L: 11.7531 
 
 Surface and Volume Properties
  Accessible surface: 343.216  Positive charged surface: 228.553  Negative charged surface: 114.663  Volume: 148.375
  Hydrophobic surface: 223.451  Hydrophilic surface: 119.765
 
 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


MMs02212979
NCID-ZINC00012530