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APOLLO-ZINC00161624

 MMsINC code: MMs00046302
Type: Neutral
Formula: C7H9NO
SMILES:   OCCc1cccnc1
InChI:   InChI=1/C7H9NO/c9-5-3-7-2-1-4-8-6-7/h1-2,4,6,9H,3,5H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.155 g/mol  logS: 0.04077  SlogP: 0.61637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974435  Sterimol/B1: 2.477  Sterimol/B2: 2.59474  Sterimol/B3: 3.00642
  Sterimol/B4: 4.62704  Sterimol/L: 10.7378 
 
 Surface and Volume Properties
  Accessible surface: 310.473  Positive charged surface: 230.518  Negative charged surface: 79.954  Volume: 128.5
  Hydrophobic surface: 240.333  Hydrophilic surface: 70.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.