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PUBCHEM-ZINC05919400

 MMsINC code: MMs03443564
Type: Ionized
Formula: C7H10NO4-
SMILES:   O=C([O-])C(NC(=O)\C=C(/O)\C)C
InChI:   InChI=1/C7H11NO4/c1-4(9)3-6(10)8-5(2)7(11)12/h3,5,9H,1-2H3,(H,8,10)(H,11,12)/p-1/b4-3-/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=24.2353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.16 g/mol  logS: -0.53387  SlogP: -1.2972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715906  Sterimol/B1: 2.39006  Sterimol/B2: 2.65885  Sterimol/B3: 3.72397
  Sterimol/B4: 4.91871  Sterimol/L: 12.1608 
 
 Surface and Volume Properties
  Accessible surface: 370.263  Positive charged surface: 202.037  Negative charged surface: 168.225  Volume: 157.875
  Hydrophobic surface: 184.055  Hydrophilic surface: 186.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs03443556
PUBCHEM-ZINC05919400