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PUBCHEM-ZINC02043583

 MMsINC code: MMs02864099
Type: Neutral
Formula: C7H11NO6
SMILES:   O(CC)C(=O)NC(CC(O)=O)C(O)=O
InChI:   InChI=1/C7H11NO6/c1-2-14-7(13)8-4(6(11)12)3-5(9)10/h4H,2-3H2,1H3,(H,8,13)(H,9,10)(H,11,12)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-6.94856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.166 g/mol  logS: -0.04074  SlogP: -0.3396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644303  Sterimol/B1: 2.49051  Sterimol/B2: 3.42659  Sterimol/B3: 4.48823
  Sterimol/B4: 5.23412  Sterimol/L: 12.061 
 
 Surface and Volume Properties
  Accessible surface: 404.989  Positive charged surface: 259.936  Negative charged surface: 145.053  Volume: 173.75
  Hydrophobic surface: 152.734  Hydrophilic surface: 252.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02864100
PUBCHEM-ZINC02043583