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NCID-ZINC04720951

 MMsINC code: MMs02396800
Type: Neutral
Formula: C9H11NO2
SMILES:   OC(\C(=N/O)\C)c1ccccc1
InChI:   InChI=1/C9H11NO2/c1-7(10-12)9(11)8-5-3-2-4-6-8/h2-6,9,11-12H,1H3/b10-7+/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.30983  SlogP: 1.6656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179762  Sterimol/B1: 2.42661  Sterimol/B2: 2.46471  Sterimol/B3: 4.73101
  Sterimol/B4: 4.78799  Sterimol/L: 11.2505 
 
 Surface and Volume Properties
  Accessible surface: 359.077  Positive charged surface: 203.471  Negative charged surface: 155.606  Volume: 163.5
  Hydrophobic surface: 242.071  Hydrophilic surface: 117.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.