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IBS-ZINC02048382

 MMsINC code: MMs01780982
Type: Neutral
Formula: C23H27ClN2O5
SMILES:   ClCCNC1=CC=C2C(=CC1=O)C(NC(=O)C)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C23H27ClN2O5/c1-13(27)26-17-7-5-14-11-20(29-2)22(30-3)23(31-4)21(14)15-6-8-18(25-10-9-24)19(28)12-16(15)17/h6,8,11-12,17H,5,7,9-10H2,1-4H3,(H,25,28)(H,26,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.931 g/mol  logS: -4.68975  SlogP: 2.76807  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.210079  Sterimol/B1: 2.16257  Sterimol/B2: 2.50072  Sterimol/B3: 6.78139
  Sterimol/B4: 10.6345  Sterimol/L: 17.7951 
 
 Surface and Volume Properties
  Accessible surface: 700.569  Positive charged surface: 490.819  Negative charged surface: 209.75  Volume: 410.25
  Hydrophobic surface: 511.85  Hydrophilic surface: 188.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.