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ACROSORGANICS-ZINC00002233

 MMsINC code: MMs00002696
Type: Neutral
Formula: C8H11NO
SMILES:   Oc1ccc(cc1)CCN
InChI:   InChI=1/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.182 g/mol  logS: -0.74932  SlogP: 0.89337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675774  Sterimol/B1: 2.43163  Sterimol/B2: 2.59244  Sterimol/B3: 2.8589
  Sterimol/B4: 4.86341  Sterimol/L: 11.6466 
 
 Surface and Volume Properties
  Accessible surface: 338.46  Positive charged surface: 232.61  Negative charged surface: 105.85  Volume: 143.875
  Hydrophobic surface: 219.662  Hydrophilic surface: 118.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00002697
ACROSORGANICS-ZINC00002233