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KEYORGANICS-ZINC00410272

 MMsINC code: MMs02093573
Type: Neutral
Formula: C10H13NO2
SMILES:   O1CCOC1(C)c1cc(N)ccc1
InChI:   InChI=1/C10H13NO2/c1-10(12-5-6-13-10)8-3-2-4-9(11)7-8/h2-4,7H,5-6,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.89661  SlogP: 1.7998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181711  Sterimol/B1: 2.08163  Sterimol/B2: 3.92088  Sterimol/B3: 4.1185
  Sterimol/B4: 5.33199  Sterimol/L: 11.0339 
 
 Surface and Volume Properties
  Accessible surface: 382.287  Positive charged surface: 277.448  Negative charged surface: 104.839  Volume: 178.25
  Hydrophobic surface: 289.177  Hydrophilic surface: 93.11
 
 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.