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ENAMINE-ZINC03525996

 MMsINC code: MMs01491620
Type: Neutral
Formula: C20H14ClNO5
SMILES:   Clc1ccc(cc1)C(=O)COC(=O)c1cc2c(cc1)C(=O)N(CC=C)C2=O
InChI:   InChI=1/C20H14ClNO5/c1-2-9-22-18(24)15-8-5-13(10-16(15)19(22)25)20(26)27-11-17(23)12-3-6-14(21)7-4-12/h2-8,10H,1,9,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.787 g/mol  logS: -5.64623  SlogP: 3.1617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123718  Sterimol/B1: 2.47361  Sterimol/B2: 2.79973  Sterimol/B3: 3.74399
  Sterimol/B4: 5.70704  Sterimol/L: 22.0981 
 
 Surface and Volume Properties
  Accessible surface: 640.443  Positive charged surface: 303.584  Negative charged surface: 336.859  Volume: 336.25
  Hydrophobic surface: 433.019  Hydrophilic surface: 207.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.