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CHEMBLOCK-ZINC00294786

 MMsINC code: MMs00504009
Type: Neutral
Formula: C13H16N2O5
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)

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Potential Energy
Epot(MMFF94)=52.7845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.28 g/mol  logS: -1.15169  SlogP: 0.4288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297514  Sterimol/B1: 3.00226  Sterimol/B2: 3.11879  Sterimol/B3: 3.51205
  Sterimol/B4: 4.56272  Sterimol/L: 17.5825 
 
 Surface and Volume Properties
  Accessible surface: 498.936  Positive charged surface: 325.684  Negative charged surface: 173.252  Volume: 251.875
  Hydrophobic surface: 333.027  Hydrophilic surface: 165.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00504010
CHEMBLOCK-ZINC00294786