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KEYORGANICS-ZINC03884439

 MMsINC code: MMs02114349
Type: Neutral
Formula: C8H13NO2
SMILES:   O(C(OC)Cn1cccc1)C
InChI:   InChI=1/C8H13NO2/c1-10-8(11-2)7-9-5-3-4-6-9/h3-6,8H,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: 0.11188  SlogP: 1.3734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138712  Sterimol/B1: 2.82711  Sterimol/B2: 2.97165  Sterimol/B3: 3.66734
  Sterimol/B4: 5.10161  Sterimol/L: 11.0965 
 
 Surface and Volume Properties
  Accessible surface: 367.282  Positive charged surface: 277.484  Negative charged surface: 89.7971  Volume: 163.75
  Hydrophobic surface: 321.826  Hydrophilic surface: 45.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.