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NCID-ZINC01592535

 MMsINC code: MMs02247039
Type: Neutral
Formula: C8H13NO3
SMILES:   O=C1NC(CC(C1)C(O)=O)CC
InChI:   InChI=1/C8H13NO3/c1-2-6-3-5(8(11)12)4-7(10)9-6/h5-6H,2-4H2,1H3,(H,9,10)(H,11,12)/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=1.94078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -0.27694  SlogP: 0.3758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876703  Sterimol/B1: 2.75857  Sterimol/B2: 3.14188  Sterimol/B3: 3.4277
  Sterimol/B4: 5.08218  Sterimol/L: 11.8701 
 
 Surface and Volume Properties
  Accessible surface: 355.84  Positive charged surface: 239.415  Negative charged surface: 116.425  Volume: 159.75
  Hydrophobic surface: 181.221  Hydrophilic surface: 174.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02247040
NCID-ZINC01592535