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NCID-ZINC01720043

 MMsINC code: MMs02345033
Type: Ionized
Formula: C9H14NO4-
SMILES:   O(C=C)C(=O)NC(C(CC)C)C(=O)[O-]
InChI:   InChI=1/C9H15NO4/c1-4-6(3)7(8(11)12)10-9(13)14-5-2/h5-7H,2,4H2,1,3H3,(H,10,13)(H,11,12)/p-1/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=25.6813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.214 g/mol  logS: -1.51364  SlogP: 0.0207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114677  Sterimol/B1: 2.38823  Sterimol/B2: 3.20633  Sterimol/B3: 3.66302
  Sterimol/B4: 6.48697  Sterimol/L: 13.4396 
 
 Surface and Volume Properties
  Accessible surface: 421.796  Positive charged surface: 233.879  Negative charged surface: 187.917  Volume: 195.5
  Hydrophobic surface: 218.703  Hydrophilic surface: 203.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02345032
NCID-ZINC01720043