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NCID-ZINC01683189

 MMsINC code: MMs02316750
Type: Ionized
Formula: C9H11NO6-2
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)/p-2/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=17.5512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.188 g/mol  logS: -0.93243  SlogP: -2.4528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732986  Sterimol/B1: 2.59729  Sterimol/B2: 4.00159  Sterimol/B3: 4.59078
  Sterimol/B4: 5.56379  Sterimol/L: 13.3095 
 
 Surface and Volume Properties
  Accessible surface: 448.102  Positive charged surface: 226.896  Negative charged surface: 221.206  Volume: 199.125
  Hydrophobic surface: 156.068  Hydrophilic surface: 292.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs02316749
NCID-ZINC01683189