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PUBCHEM-ZINC00441191

 MMsINC code: MMs02683782
Type: Neutral
Formula: C12H14N2O3
SMILES:   O(CC)c1cc2[nH]c(nc2cc1)CCC(O)=O
InChI:   InChI=1/C12H14N2O3/c1-2-17-8-3-4-9-10(7-8)14-11(13-9)5-6-12(15)16/h3-4,7H,2,5-6H2,1H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.255 g/mol  logS: -1.92678  SlogP: 1.97877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024039  Sterimol/B1: 2.5485  Sterimol/B2: 3.29125  Sterimol/B3: 3.44265
  Sterimol/B4: 4.49507  Sterimol/L: 17.2535 
 
 Surface and Volume Properties
  Accessible surface: 471.917  Positive charged surface: 315.3  Negative charged surface: 156.617  Volume: 220.75
  Hydrophobic surface: 300.86  Hydrophilic surface: 171.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02683783
PUBCHEM-ZINC00441191