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NCID-ZINC01702124

 MMsINC code: MMs02331502
Type: Neutral
Formula: C6H11NO3
SMILES:   O1NC(CCC1C(O)=O)C
InChI:   InChI=1/C6H11NO3/c1-4-2-3-5(6(8)9)10-7-4/h4-5,7H,2-3H2,1H3,(H,8,9)/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=23.4839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.158 g/mol  logS: -0.3059  SlogP: 0.1431  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.25684  Sterimol/B1: 2.36095  Sterimol/B2: 2.43404  Sterimol/B3: 4.16711
  Sterimol/B4: 4.56968  Sterimol/L: 9.76013 
 
 Surface and Volume Properties
  Accessible surface: 316.469  Positive charged surface: 209.394  Negative charged surface: 107.075  Volume: 133.125
  Hydrophobic surface: 165.074  Hydrophilic surface: 151.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02331503
NCID-ZINC01702124