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PUBCHEM-ZINC00447102

 MMsINC code: MMs02685302
Type: Neutral
Formula: C10H10N2O3
SMILES:   Oc1cc2[nH]c(nc2cc1)CCC(O)=O
InChI:   InChI=1/C10H10N2O3/c13-6-1-2-7-8(5-6)12-9(11-7)3-4-10(14)15/h1-2,5,13H,3-4H2,(H,11,12)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.201 g/mol  logS: -1.18724  SlogP: 1.28567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365283  Sterimol/B1: 2.96303  Sterimol/B2: 2.99855  Sterimol/B3: 3.03163
  Sterimol/B4: 4.79587  Sterimol/L: 14.39 
 
 Surface and Volume Properties
  Accessible surface: 410.514  Positive charged surface: 260.243  Negative charged surface: 150.27  Volume: 184.75
  Hydrophobic surface: 217.668  Hydrophilic surface: 192.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02685303
PUBCHEM-ZINC00447102