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NANOSIN-ZINC01951830

 MMsINC code: MMs02200517
Type: Neutral
Formula: C18H18Cl2N2O3
SMILES:   Clc1cc(Cl)ccc1OCCCC(=O)N\N=C\c1ccc(OC)cc1
InChI:   InChI=1/C18H18Cl2N2O3/c1-24-15-7-4-13(5-8-15)12-21-22-18(23)3-2-10-25-17-9-6-14(19)11-16(17)20/h4-9,11-12H,2-3,10H2,1H3,(H,22,23)/b21-12+

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Potential Energy
Epot(MMFF94)=93.3261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.259 g/mol  logS: -5.21762  SlogP: 4.3113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00408137  Sterimol/B1: 2.37467  Sterimol/B2: 2.37885  Sterimol/B3: 3.52205
  Sterimol/B4: 6.28464  Sterimol/L: 23.8303 
 
 Surface and Volume Properties
  Accessible surface: 681.118  Positive charged surface: 383.821  Negative charged surface: 297.297  Volume: 344.75
  Hydrophobic surface: 586.928  Hydrophilic surface: 94.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.