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PUBCHEM-ZINC05114909

 MMsINC code: MMs03203149
Type: Neutral
Formula: C7H9NO
SMILES:   O(CC)c1ccncc1
InChI:   InChI=1/C7H9NO/c1-2-9-7-3-5-8-6-4-7/h3-6H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.155 g/mol  logS: -0.50433  SlogP: 1.4803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306133  Sterimol/B1: 2.37515  Sterimol/B2: 2.3763  Sterimol/B3: 3.52007
  Sterimol/B4: 4.192  Sterimol/L: 10.5343 
 
 Surface and Volume Properties
  Accessible surface: 315.08  Positive charged surface: 235.971  Negative charged surface: 79.1091  Volume: 129.375
  Hydrophobic surface: 268.136  Hydrophilic surface: 46.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.