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PUBCHEM-ZINC05286613

 MMsINC code: MMs03233717
Type: Neutral
Formula: C7H9NO2
SMILES:   O(CCO)c1ccncc1
InChI:   InChI=1/C7H9NO2/c9-5-6-10-7-1-3-8-4-2-7/h1-4,9H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.154 g/mol  logS: 0.02542  SlogP: 0.4527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401231  Sterimol/B1: 2.5166  Sterimol/B2: 2.53212  Sterimol/B3: 2.77934
  Sterimol/B4: 5.08232  Sterimol/L: 10.725 
 
 Surface and Volume Properties
  Accessible surface: 330.074  Positive charged surface: 257.332  Negative charged surface: 72.742  Volume: 135.375
  Hydrophobic surface: 256.416  Hydrophilic surface: 73.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.