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APOLLO-ZINC00269737

 MMsINC code: MMs00048617
Type: Neutral
Formula: C10H13NO2
SMILES:   O1CCCOC1c1cc(N)ccc1
InChI:   InChI=1/C10H13NO2/c11-9-4-1-3-8(7-9)10-12-5-2-6-13-10/h1,3-4,7,10H,2,5-6,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.59594  SlogP: 1.7998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515837  Sterimol/B1: 2.50413  Sterimol/B2: 2.75024  Sterimol/B3: 3.26344
  Sterimol/B4: 5.56045  Sterimol/L: 12.1371 
 
 Surface and Volume Properties
  Accessible surface: 385.643  Positive charged surface: 283.92  Negative charged surface: 101.723  Volume: 177.75
  Hydrophobic surface: 314.506  Hydrophilic surface: 71.137
 
 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.