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MICROSOURCE-ZINC02008786

 MMsINC code: MMs02187899
Type: Ionized
Formula: C10H14NO4-
SMILES:   O=C([O-])C1[NH2+]CC(C(C)=C)C1CC(=O)[O-]
InChI:   InChI=1/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/p-1/t6-,7+,9+/m1/s1

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Potential Energy
Epot(MMFF94)=37.0787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.225 g/mol  logS: -0.84932  SlogP: -3.3696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.41578  Sterimol/B1: 1.98683  Sterimol/B2: 3.70403  Sterimol/B3: 4.53114
  Sterimol/B4: 6.54446  Sterimol/L: 9.93104 
 
 Surface and Volume Properties
  Accessible surface: 381.612  Positive charged surface: 224.074  Negative charged surface: 157.537  Volume: 196.25
  Hydrophobic surface: 169.628  Hydrophilic surface: 211.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02187898
MICROSOURCE-ZINC02008786