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IBS-ZINC02396402

 MMsINC code: MMs01850423
Type: Neutral
Formula: C21H26ClNO6
SMILES:   Clc1cc2c(OC(=O)C=C2CCCC)cc1OC(=O)CCNC(OC(C)(C)C)=O
InChI:   InChI=1/C21H26ClNO6/c1-5-6-7-13-10-19(25)27-16-12-17(15(22)11-14(13)16)28-18(24)8-9-23-20(26)29-21(2,3)4/h10-12H,5-9H2,1-4H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=69.6898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.893 g/mol  logS: -6.84045  SlogP: 4.6528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378622  Sterimol/B1: 2.31719  Sterimol/B2: 3.69973  Sterimol/B3: 5.20889
  Sterimol/B4: 9.23382  Sterimol/L: 20.5812 
 
 Surface and Volume Properties
  Accessible surface: 737.736  Positive charged surface: 450.627  Negative charged surface: 287.109  Volume: 391.875
  Hydrophobic surface: 514.702  Hydrophilic surface: 223.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.