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NCID-ZINC01683189

 MMsINC code: MMs02316749
Type: Neutral
Formula: C9H13NO6
SMILES:   O(CC=C)C(=O)NC(CCC(O)=O)C(O)=O
InChI:   InChI=1/C9H13NO6/c1-2-5-16-9(15)10-6(8(13)14)3-4-7(11)12/h2,6H,1,3-5H2,(H,10,15)(H,11,12)(H,13,14)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-0.996477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.204 g/mol  logS: -0.41153  SlogP: 0.2166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539181  Sterimol/B1: 2.93333  Sterimol/B2: 3.15345  Sterimol/B3: 3.77555
  Sterimol/B4: 6.65932  Sterimol/L: 14.0101 
 
 Surface and Volume Properties
  Accessible surface: 459.628  Positive charged surface: 276.641  Negative charged surface: 182.987  Volume: 205.25
  Hydrophobic surface: 160.229  Hydrophilic surface: 299.399
 
 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


MMs02316750
NCID-ZINC01683189