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ASINEX-ZINC05002252

MMsINC code: MMs00431580

Type: Ionized
Formula: C14H15N2O4-
SMILES:   O=C1Nc2c(N(C(=O)CCC(=O)[O-])C(C1)C)cccc2
InChI:   InChI=1/C14H16N2O4/c1-9-8-12(17)15-10-4-2-3-5-11(10)16(9)13(18)6-7-14(19)20/h2-5,9H,6-8H2,1H3,(H,15,17)(H,19,20)/p-1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.1054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.284 g/mol  logS: -2.06117  SlogP: 0.2804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269698  Sterimol/B1: 2.22594  Sterimol/B2: 2.36795  Sterimol/B3: 5.88736
  Sterimol/B4: 8.38342  Sterimol/L: 12.481 
 
 Surface and Volume Properties
  Accessible surface: 475.642  Positive charged surface: 267.155  Negative charged surface: 208.486  Volume: 253.125
  Hydrophobic surface: 271.221  Hydrophilic surface: 204.421
 
 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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MMs00431579
ASINEX-ZINC05002252