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AURORAFEINCHEMIE-ZINC01672811

 MMsINC code: MMs00448764
Type: Neutral
Formula: C8H11NO
SMILES:   OCCCc1ccncc1
InChI:   InChI=1/C8H11NO/c10-7-1-2-8-3-5-9-6-4-8/h3-6,10H,1-2,7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.182 g/mol  logS: -0.161  SlogP: 1.00647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816543  Sterimol/B1: 2.43094  Sterimol/B2: 2.75162  Sterimol/B3: 3.01599
  Sterimol/B4: 4.81367  Sterimol/L: 11.3999 
 
 Surface and Volume Properties
  Accessible surface: 344.312  Positive charged surface: 266.476  Negative charged surface: 77.8357  Volume: 147.5
  Hydrophobic surface: 273.633  Hydrophilic surface: 70.679
 
 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.