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APOLLO-ZINC03884558

 MMsINC code: MMs00056532
Type: Neutral
Formula: C6H9NO2
SMILES:   OC(=O)C1NCC2C1C2
InChI:   InChI=1/C6H9NO2/c8-6(9)5-4-1-3(4)2-7-5/h3-5,7H,1-2H2,(H,8,9)/t3-,4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=46.4749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.143 g/mol  logS: -0.00543  SlogP: -0.3211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22916  Sterimol/B1: 2.51233  Sterimol/B2: 2.54329  Sterimol/B3: 3.53386
  Sterimol/B4: 5.02033  Sterimol/L: 9.06039 
 
 Surface and Volume Properties
  Accessible surface: 300.368  Positive charged surface: 215.296  Negative charged surface: 85.0718  Volume: 121.5
  Hydrophobic surface: 149.571  Hydrophilic surface: 150.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.