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PUBCHEM-ZINC00257606

 MMsINC code: MMs02646756
Type: Neutral
Formula: C17H19ClN2O3
SMILES:   Clc1cc(NC(=O)N(CC2OCCC2)Cc2occc2)ccc1
InChI:   InChI=1/C17H19ClN2O3/c18-13-4-1-5-14(10-13)19-17(21)20(11-15-6-2-8-22-15)12-16-7-3-9-23-16/h1-2,4-6,8,10,16H,3,7,9,11-12H2,(H,19,21)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.803 g/mol  logS: -4.27098  SlogP: 4.4125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126186  Sterimol/B1: 2.5074  Sterimol/B2: 3.5342  Sterimol/B3: 5.48333
  Sterimol/B4: 9.07315  Sterimol/L: 14.6423 
 
 Surface and Volume Properties
  Accessible surface: 588.667  Positive charged surface: 341.366  Negative charged surface: 247.301  Volume: 309.25
  Hydrophobic surface: 551.027  Hydrophilic surface: 37.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.