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PUBCHEM-ZINC05329533

 MMsINC code: MMs03240937
Type: Neutral
Formula: C7H9NO2
SMILES:   O(COC)c1cccnc1
InChI:   InChI=1/C7H9NO2/c1-9-6-10-7-3-2-4-8-5-7/h2-5H,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.154 g/mol  logS: -0.02526  SlogP: 1.0643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120621  Sterimol/B1: 2.49462  Sterimol/B2: 3.26275  Sterimol/B3: 3.69692
  Sterimol/B4: 3.93998  Sterimol/L: 10.7784 
 
 Surface and Volume Properties
  Accessible surface: 325.81  Positive charged surface: 257.131  Negative charged surface: 68.679  Volume: 138.25
  Hydrophobic surface: 278.877  Hydrophilic surface: 46.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.