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ENAMINE-ZINC04808869

 MMsINC code: MMs01552834
Type: Neutral
Formula: C16H13Cl2NO4
SMILES:   Clc1c(OCC(=O)Nc2cc3OCCOc3cc2)cccc1Cl
InChI:   InChI=1/C16H13Cl2NO4/c17-11-2-1-3-13(16(11)18)23-9-15(20)19-10-4-5-12-14(8-10)22-7-6-21-12/h1-5,8H,6-7,9H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=104.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.189 g/mol  logS: -5.14987  SlogP: 3.7821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186565  Sterimol/B1: 2.49003  Sterimol/B2: 2.65963  Sterimol/B3: 3.57154
  Sterimol/B4: 6.23429  Sterimol/L: 18.8342 
 
 Surface and Volume Properties
  Accessible surface: 578.915  Positive charged surface: 316.695  Negative charged surface: 262.22  Volume: 296.375
  Hydrophobic surface: 510.314  Hydrophilic surface: 68.601
 
 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.