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ENAMINE-ZINC03286980

 MMsINC code: MMs01350975
Type: Neutral
Formula: C21H21ClN2O5
SMILES:   Clc1ccccc1COc1ccc(cc1OC)C1NC(=O)NC(=C)C1C(OC)=O
InChI:   InChI=1/C21H21ClN2O5/c1-12-18(20(25)28-3)19(24-21(26)23-12)13-8-9-16(17(10-13)27-2)29-11-14-6-4-5-7-15(14)22/h4-10,18-19H,1,11H2,2-3H3,(H2,23,24,26)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.861 g/mol  logS: -4.85045  SlogP: 3.9463  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0575948  Sterimol/B1: 2.34636  Sterimol/B2: 4.20486  Sterimol/B3: 4.2605
  Sterimol/B4: 9.37312  Sterimol/L: 19.4185 
 
 Surface and Volume Properties
  Accessible surface: 687.032  Positive charged surface: 431.048  Negative charged surface: 255.984  Volume: 374.75
  Hydrophobic surface: 533.519  Hydrophilic surface: 153.513
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.