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IBS-ZINC04812721

 MMsINC code: MMs01896280
Type: Ionized
Formula: C14H18NO4-
SMILES:   O=C1N(C(C(C)C)C(=O)[O-])C(=O)C2C1C1CC2CC1
InChI:   InChI=1/C14H19NO4/c1-6(2)11(14(18)19)15-12(16)9-7-3-4-8(5-7)10(9)13(15)17/h6-11H,3-5H2,1-2H3,(H,18,19)/p-1/t7-,8+,9+,10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.301 g/mol  logS: -2.68927  SlogP: -0.208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13175  Sterimol/B1: 3.52315  Sterimol/B2: 4.09154  Sterimol/B3: 4.38887
  Sterimol/B4: 4.42747  Sterimol/L: 13.0588 
 
 Surface and Volume Properties
  Accessible surface: 449.382  Positive charged surface: 276.483  Negative charged surface: 172.899  Volume: 247.25
  Hydrophobic surface: 296.051  Hydrophilic surface: 153.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs01896279
IBS-ZINC04812721