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NCID-ZINC01732816

 MMsINC code: MMs02355434
Type: Neutral
Formula: C9H15NO6
SMILES:   OC(=O)C(CC)(CNCCC(O)=O)C(O)=O
InChI:   InChI=1/C9H15NO6/c1-2-9(7(13)14,8(15)16)5-10-4-3-6(11)12/h10H,2-5H2,1H3,(H,11,12)(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=-2.51745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.22 g/mol  logS: 0.29961  SlogP: -0.3837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127728  Sterimol/B1: 2.27688  Sterimol/B2: 3.30431  Sterimol/B3: 4.22438
  Sterimol/B4: 7.07803  Sterimol/L: 13.8853 
 
 Surface and Volume Properties
  Accessible surface: 431.513  Positive charged surface: 270.708  Negative charged surface: 160.805  Volume: 205.125
  Hydrophobic surface: 154.704  Hydrophilic surface: 276.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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


MMs02355435
NCID-ZINC01732816