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PUBCHEM-ZINC01074589

 MMsINC code: MMs02764695
Type: Neutral
Formula: C21H27ClN2O4
SMILES:   Clc1cc(ccc1OCC)C1NC(=O)NC(C)=C1C(OC1CCCCCC1)=O
InChI:   InChI=1/C21H27ClN2O4/c1-3-27-17-11-10-14(12-16(17)22)19-18(13(2)23-21(26)24-19)20(25)28-15-8-6-4-5-7-9-15/h10-12,15,19H,3-9H2,1-2H3,(H2,23,24,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.91 g/mol  logS: -5.6158  SlogP: 4.7281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176676  Sterimol/B1: 2.4176  Sterimol/B2: 3.39764  Sterimol/B3: 4.65013
  Sterimol/B4: 10.9585  Sterimol/L: 14.3296 
 
 Surface and Volume Properties
  Accessible surface: 640.348  Positive charged surface: 409.89  Negative charged surface: 230.458  Volume: 377.625
  Hydrophobic surface: 505.507  Hydrophilic surface: 134.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.