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KEYORGANICS-ZINC01396072

 MMsINC code: MMs02103161
Type: Neutral
Formula: C9H11NO2
SMILES:   O(C(C(=O)C)C)c1cccnc1
InChI:   InChI=1/C9H11NO2/c1-7(11)8(2)12-9-4-3-5-10-6-9/h3-6,8H,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -0.84304  SlogP: 1.4379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108049  Sterimol/B1: 2.34642  Sterimol/B2: 2.69214  Sterimol/B3: 4.25804
  Sterimol/B4: 4.8857  Sterimol/L: 11.9668 
 
 Surface and Volume Properties
  Accessible surface: 369.358  Positive charged surface: 246.045  Negative charged surface: 123.314  Volume: 166.125
  Hydrophobic surface: 287.261  Hydrophilic surface: 82.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.