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KEYORGANICS-ZINC00167561

 MMsINC code: MMs02092783
Type: Neutral
Formula: C8H11NO
SMILES:   O(N)Cc1ccc(cc1)C
InChI:   InChI=1/C8H11NO/c1-7-2-4-8(5-3-7)6-10-9/h2-5H,6,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.182 g/mol  logS: -2.06092  SlogP: 1.65172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520299  Sterimol/B1: 2.55421  Sterimol/B2: 2.88299  Sterimol/B3: 3.57354
  Sterimol/B4: 3.72592  Sterimol/L: 11.8488 
 
 Surface and Volume Properties
  Accessible surface: 349.849  Positive charged surface: 220.583  Negative charged surface: 129.266  Volume: 146.125
  Hydrophobic surface: 266.567  Hydrophilic surface: 83.282
 
 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.