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ASINEX-ZINC04298374

 MMsINC code: MMs00323282
Type: Neutral
Formula: C7H11NO3
SMILES:   O=C1N(CCC1)C(C(O)=O)C
InChI:   InChI=1/C7H11NO3/c1-5(7(10)11)8-4-2-3-6(8)9/h5H,2-4H2,1H3,(H,10,11)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=23.1729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.169 g/mol  logS: -0.2127  SlogP: 0.0819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252311  Sterimol/B1: 2.43885  Sterimol/B2: 3.31144  Sterimol/B3: 4.02467
  Sterimol/B4: 5.08411  Sterimol/L: 9.93247 
 
 Surface and Volume Properties
  Accessible surface: 335.664  Positive charged surface: 230.435  Negative charged surface: 105.229  Volume: 147.5
  Hydrophobic surface: 202.847  Hydrophilic surface: 132.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00323283
ASINEX-ZINC04298374