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ASINEX-ZINC00078069

MMsINC code: MMs00070574

Type: Neutral
Formula: C11H11NO4
SMILES:   Oc1ccc(N2CC(CC2=O)C(O)=O)cc1
InChI:   InChI=1/C11H11NO4/c13-9-3-1-8(2-4-9)12-6-7(11(15)16)5-10(12)14/h1-4,7,13H,5-6H2,(H,15,16)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=29.9862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.212 g/mol  logS: -0.90211  SlogP: 0.8297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290433  Sterimol/B1: 2.63829  Sterimol/B2: 3.03261  Sterimol/B3: 3.08138
  Sterimol/B4: 5.04656  Sterimol/L: 14.0066 
 
 Surface and Volume Properties
  Accessible surface: 408.556  Positive charged surface: 244.664  Negative charged surface: 163.892  Volume: 197
  Hydrophobic surface: 228.629  Hydrophilic surface: 179.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00070575
ASINEX-ZINC00078069