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NCID-ZINC01720042

 MMsINC code: MMs02345031
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+/m1/s1

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Potential Energy
Epot(MMFF94)=25.9949 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: 0.14393  Sterimol/B1: 2.50237  Sterimol/B2: 3.31593  Sterimol/B3: 3.44933
  Sterimol/B4: 7.2731  Sterimol/L: 12.4238 
 
 Surface and Volume Properties
  Accessible surface: 418.491  Positive charged surface: 230.446  Negative charged surface: 188.045  Volume: 196.5
  Hydrophobic surface: 214.437  Hydrophilic surface: 204.054
 
 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:


MMs02345030
NCID-ZINC01720042