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PUBCHEM-ZINC06200229

 MMsINC code: MMs03607653
Type: Neutral
Formula: C20H21Cl2NO3
SMILES:   Clc1cc(Cl)ccc1C(N1CCCCC1C(O)=O)c1cc(OC)ccc1
InChI:   InChI=1/C20H21Cl2NO3/c1-26-15-6-4-5-13(11-15)19(16-9-8-14(21)12-17(16)22)23-10-3-2-7-18(23)20(24)25/h4-6,8-9,11-12,18-19H,2-3,7,10H2,1H3,(H,24,25)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.298 g/mol  logS: -5.29318  SlogP: 5.126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225964  Sterimol/B1: 3.63011  Sterimol/B2: 5.20374  Sterimol/B3: 5.78822
  Sterimol/B4: 7.47175  Sterimol/L: 13.4118 
 
 Surface and Volume Properties
  Accessible surface: 595.508  Positive charged surface: 351.871  Negative charged surface: 243.637  Volume: 352.5
  Hydrophobic surface: 528.119  Hydrophilic surface: 67.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.