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NCID-ZINC01640955

 MMsINC code: MMs02283013
Type: Ionized
Formula: C11H16NO5-
SMILES:   O(C(=O)C(NC(=O)\C=C\C(=O)[O-])C(C)C)CC
InChI:   InChI=1/C11H17NO5/c1-4-17-11(16)10(7(2)3)12-8(13)5-6-9(14)15/h5-7,10H,4H2,1-3H3,(H,12,13)(H,14,15)/p-1/b6-5+/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=11.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.251 g/mol  logS: -1.99135  SlogP: -1.0036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796874  Sterimol/B1: 2.4228  Sterimol/B2: 2.72252  Sterimol/B3: 4.17928
  Sterimol/B4: 6.90509  Sterimol/L: 15.447 
 
 Surface and Volume Properties
  Accessible surface: 485.23  Positive charged surface: 283.268  Negative charged surface: 201.962  Volume: 229
  Hydrophobic surface: 247.229  Hydrophilic surface: 238.001
 
 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:


MMs02283011
NCID-ZINC01640955