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ACROSORGANICS-ZINC01586644

 MMsINC code: MMs00009560
Type: Neutral
Formula: C8H11NO
SMILES:   OCCNc1ccccc1
InChI:   InChI=1/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.182 g/mol  logS: -0.9788  SlogP: 1.0908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339893  Sterimol/B1: 2.6393  Sterimol/B2: 2.67545  Sterimol/B3: 3.56127
  Sterimol/B4: 4.01559  Sterimol/L: 11.5309 
 
 Surface and Volume Properties
  Accessible surface: 341.803  Positive charged surface: 231.354  Negative charged surface: 110.449  Volume: 144.5
  Hydrophobic surface: 273.675  Hydrophilic surface: 68.128
 
 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.