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PUBCHEM-ZINC05329528

 MMsINC code: MMs03240936
Type: Neutral
Formula: C8H11NO
SMILES:   O(CNc1ccccc1)C
InChI:   InChI=1/C8H11NO/c1-10-7-9-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.182 g/mol  logS: -1.02948  SlogP: 1.7024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712029  Sterimol/B1: 2.44935  Sterimol/B2: 3.6523  Sterimol/B3: 3.72685
  Sterimol/B4: 3.96074  Sterimol/L: 11.4298 
 
 Surface and Volume Properties
  Accessible surface: 339.976  Positive charged surface: 242.033  Negative charged surface: 97.9423  Volume: 148.25
  Hydrophobic surface: 299.842  Hydrophilic surface: 40.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.