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IBS-ZINC02094534

 MMsINC code: MMs01783166
Type: Neutral
Formula: C20H25NO6
SMILES:   O1c2c(ccc(OC(C(=O)NC(CCCC)C(O)=O)C)c2)C(=CC1=O)CC
InChI:   InChI=1/C20H25NO6/c1-4-6-7-16(20(24)25)21-19(23)12(3)26-14-8-9-15-13(5-2)10-18(22)27-17(15)11-14/h8-12,16H,4-7H2,1-3H3,(H,21,23)(H,24,25)/t12-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.421 g/mol  logS: -5.72204  SlogP: 2.9259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738866  Sterimol/B1: 2.26228  Sterimol/B2: 3.42848  Sterimol/B3: 5.39287
  Sterimol/B4: 8.83237  Sterimol/L: 17.3453 
 
 Surface and Volume Properties
  Accessible surface: 666.778  Positive charged surface: 418.322  Negative charged surface: 248.456  Volume: 355
  Hydrophobic surface: 413.541  Hydrophilic surface: 253.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01783167
IBS-ZINC02094534