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BACHEM-ZINC02572073

 MMsINC code: MMs00484441
Type: Ionized
Formula: C7H10NO5-
SMILES:   O(C(=O)C(NC(=O)C)CC(=O)[O-])C
InChI:   InChI=1/C7H11NO5/c1-4(9)8-5(3-6(10)11)7(12)13-2/h5H,3H2,1-2H3,(H,8,9)(H,10,11)/p-1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.159 g/mol  logS: -0.31685  SlogP: -2.1959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151825  Sterimol/B1: 2.34178  Sterimol/B2: 2.86405  Sterimol/B3: 3.4061
  Sterimol/B4: 7.01645  Sterimol/L: 10.723 
 
 Surface and Volume Properties
  Accessible surface: 378.882  Positive charged surface: 235.205  Negative charged surface: 143.677  Volume: 163
  Hydrophobic surface: 213.198  Hydrophilic surface: 165.684
 
 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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Parent related molecule:


MMs00484440
BACHEM-ZINC02572073