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NCID-ZINC01595513

 MMsINC code: MMs02249781
Type: Neutral
Formula: C8H11NO
SMILES:   OCc1ccc(cc1N)C
InChI:   InChI=1/C8H11NO/c1-6-2-3-7(5-10)8(9)4-6/h2-4,10H,5,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.182 g/mol  logS: -1.3507  SlogP: 1.33592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274416  Sterimol/B1: 2.37677  Sterimol/B2: 2.51208  Sterimol/B3: 3.63728
  Sterimol/B4: 4.54063  Sterimol/L: 10.4899 
 
 Surface and Volume Properties
  Accessible surface: 334.127  Positive charged surface: 226.003  Negative charged surface: 108.124  Volume: 144.25
  Hydrophobic surface: 226.107  Hydrophilic surface: 108.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.