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ASINEX-ZINC00309885

 MMsINC code: MMs00115861
Type: Neutral
Formula: C7H9NO2
SMILES:   o1c(ccc1N(C)C)C=O
InChI:   InChI=1/C7H9NO2/c1-8(2)7-4-3-6(5-9)10-7/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.154 g/mol  logS: -1.38123  SlogP: 1.1581  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0305542  Sterimol/B1: 2.37498  Sterimol/B2: 2.51331  Sterimol/B3: 2.87238
  Sterimol/B4: 4.65259  Sterimol/L: 10.6418 
 
 Surface and Volume Properties
  Accessible surface: 330.449  Positive charged surface: 252.314  Negative charged surface: 78.135  Volume: 138.75
  Hydrophobic surface: 246.249  Hydrophilic surface: 84.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.