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CHEMBRIDGE-ZINC03877188

 MMsINC code: MMs00755509
Type: Neutral
Formula: C12H14N2O3
SMILES:   O=C/1Nc2c(cccc2)\C\1=C/NCC(O)CO
InChI:   InChI=1/C12H14N2O3/c15-7-8(16)5-13-6-10-9-3-1-2-4-11(9)14-12(10)17/h1-4,6,8,13,15-16H,5,7H2,(H,14,17)/b10-6-/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.255 g/mol  logS: -1.35339  SlogP: -0.0776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210764  Sterimol/B1: 2.47466  Sterimol/B2: 2.58997  Sterimol/B3: 3.1738
  Sterimol/B4: 5.94761  Sterimol/L: 16.0523 
 
 Surface and Volume Properties
  Accessible surface: 465.839  Positive charged surface: 298.824  Negative charged surface: 167.015  Volume: 220.5
  Hydrophobic surface: 286.939  Hydrophilic surface: 178.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00755510
CHEMBRIDGE-ZINC03877188