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BACHEM-ZINC02572074

 MMsINC code: MMs00484443
Type: Ionized
Formula: C8H12NO5-
SMILES:   O(C(=O)C(NC(=O)C)CCC(=O)[O-])C
InChI:   InChI=1/C8H13NO5/c1-5(10)9-6(8(13)14-2)3-4-7(11)12/h6H,3-4H2,1-2H3,(H,9,10)(H,11,12)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=19.4495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.186 g/mol  logS: -0.51862  SlogP: -1.8058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155333  Sterimol/B1: 2.33986  Sterimol/B2: 2.89314  Sterimol/B3: 3.72049
  Sterimol/B4: 8.30447  Sterimol/L: 11.0108 
 
 Surface and Volume Properties
  Accessible surface: 409.522  Positive charged surface: 260.045  Negative charged surface: 149.476  Volume: 183.375
  Hydrophobic surface: 234.956  Hydrophilic surface: 174.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs00484442
BACHEM-ZINC02572074