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NCID-ZINC01566940

 MMsINC code: MMs02228098
Type: Neutral
Formula: C7H10NO+
SMILES:   Oc1ccc[n+](c1)CC
InChI:   InChI=1/C7H9NO/c1-2-8-5-3-4-7(9)6-8/h3-6H,2H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.163 g/mol  logS: 0.03838  SlogP: 0.966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980805  Sterimol/B1: 2.11317  Sterimol/B2: 3.33217  Sterimol/B3: 3.40936
  Sterimol/B4: 4.35957  Sterimol/L: 9.89933 
 
 Surface and Volume Properties
  Accessible surface: 318.857  Positive charged surface: 233.086  Negative charged surface: 85.7717  Volume: 131.125
  Hydrophobic surface: 207.884  Hydrophilic surface: 110.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.