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IBS-ZINC02104192

 MMsINC code: MMs01785812
Type: Ionized
Formula: C20H24NO6-
SMILES:   O1c2c(ccc(OC(C(=O)NC(CCC)C(=O)[O-])C)c2)C(=CC1=O)CCC
InChI:   InChI=1/C20H25NO6/c1-4-6-13-10-18(22)27-17-11-14(8-9-15(13)17)26-12(3)19(23)21-16(7-5-2)20(24)25/h8-12,16H,4-7H2,1-3H3,(H,21,23)(H,24,25)/p-1/t12-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.413 g/mol  logS: -5.98249  SlogP: 1.5912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725499  Sterimol/B1: 2.29614  Sterimol/B2: 4.01331  Sterimol/B3: 5.20531
  Sterimol/B4: 8.21738  Sterimol/L: 19.0617 
 
 Surface and Volume Properties
  Accessible surface: 667.652  Positive charged surface: 395.965  Negative charged surface: 271.687  Volume: 359.125
  Hydrophobic surface: 416.995  Hydrophilic surface: 250.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01785811
IBS-ZINC02104192