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AURORAFEINCHEMIE-ZINC04072781

 MMsINC code: MMs00466208
Type: Neutral
Formula: C9H13NO
SMILES:   O(CCN)c1ccccc1C
InChI:   InChI=1/C9H13NO/c1-8-4-2-3-5-9(8)11-7-6-10/h2-5H,6-7,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.209 g/mol  logS: -1.28709  SlogP: 1.33252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508709  Sterimol/B1: 2.04759  Sterimol/B2: 2.53173  Sterimol/B3: 3.04521
  Sterimol/B4: 6.62526  Sterimol/L: 11.4424 
 
 Surface and Volume Properties
  Accessible surface: 368.683  Positive charged surface: 259.757  Negative charged surface: 108.926  Volume: 164
  Hydrophobic surface: 307.081  Hydrophilic surface: 61.602
 
 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


MMs00466209
AURORAFEINCHEMIE-ZINC04072781