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NCID-ZINC00400455

 MMsINC code: MMs02216340
Type: Neutral
Formula: C10H12ClNO3
SMILES:   Clc1cc(NC(OCC)=O)c(OC)cc1
InChI:   InChI=1/C10H12ClNO3/c1-3-15-10(13)12-8-6-7(11)4-5-9(8)14-2/h4-6H,3H2,1-2H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.663 g/mol  logS: -2.77567  SlogP: 2.917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256099  Sterimol/B1: 2.55689  Sterimol/B2: 2.81473  Sterimol/B3: 4.34066
  Sterimol/B4: 6.8251  Sterimol/L: 13.1606 
 
 Surface and Volume Properties
  Accessible surface: 450.874  Positive charged surface: 287.86  Negative charged surface: 163.014  Volume: 206.75
  Hydrophobic surface: 364.498  Hydrophilic surface: 86.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.