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NANOSIN-ZINC04721486

 MMsINC code: MMs02209710
Type: Neutral
Formula: C9H13NO
SMILES:   O(CCCC)c1ccncc1
InChI:   InChI=1/C9H13NO/c1-2-3-8-11-9-4-6-10-7-5-9/h4-7H,2-3,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.209 g/mol  logS: -1.22132  SlogP: 2.2605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271826  Sterimol/B1: 2.37539  Sterimol/B2: 2.37624  Sterimol/B3: 3.65562
  Sterimol/B4: 4.10952  Sterimol/L: 13.102 
 
 Surface and Volume Properties
  Accessible surface: 376.199  Positive charged surface: 288.524  Negative charged surface: 87.6743  Volume: 165.875
  Hydrophobic surface: 330.604  Hydrophilic surface: 45.595
 
 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.