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ALFAAESAR-ZINC02563675

 MMsINC code: MMs00023807
Type: Neutral
Formula: C9H11NO2
SMILES:   O1CCOC1c1cc(N)ccc1
InChI:   InChI=1/C9H11NO2/c10-8-3-1-2-7(6-8)9-11-4-5-12-9/h1-3,6,9H,4-5,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.39417  SlogP: 1.4097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431486  Sterimol/B1: 2.52912  Sterimol/B2: 2.85174  Sterimol/B3: 3.02499
  Sterimol/B4: 5.52826  Sterimol/L: 11.3416 
 
 Surface and Volume Properties
  Accessible surface: 362.319  Positive charged surface: 261.286  Negative charged surface: 101.033  Volume: 161.5
  Hydrophobic surface: 281.847  Hydrophilic surface: 80.472
 
 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.