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CHEMBLOCK-ZINC00294786

 MMsINC code: MMs00504010
Type: Ionized
Formula: C13H15N2O5-
SMILES:   o1cccc1C(=O)N1CCN(CC1)C(=O)CCC(=O)[O-]
InChI:   InChI=1/C13H16N2O5/c16-11(3-4-12(17)18)14-5-7-15(8-6-14)13(19)10-2-1-9-20-10/h1-2,9H,3-8H2,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.272 g/mol  logS: -1.41214  SlogP: -0.9059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383394  Sterimol/B1: 3.13724  Sterimol/B2: 3.24158  Sterimol/B3: 3.39346
  Sterimol/B4: 4.64297  Sterimol/L: 17.5704 
 
 Surface and Volume Properties
  Accessible surface: 502.529  Positive charged surface: 302.117  Negative charged surface: 200.412  Volume: 254.375
  Hydrophobic surface: 330.991  Hydrophilic surface: 171.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00504009
CHEMBLOCK-ZINC00294786