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IBS-ZINC06624157

 MMsINC code: MMs01958138
Type: Neutral
Formula: C20H30N2O5
SMILES:   O1CCC(CC1)(CNC(=O)NC(CC(C)C)C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C20H30N2O5/c1-14(2)12-17(18(23)24)22-19(25)21-13-20(8-10-27-11-9-20)15-4-6-16(26-3)7-5-15/h4-7,14,17H,8-13H2,1-3H3,(H,23,24)(H2,21,22,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.469 g/mol  logS: -3.48348  SlogP: 2.5419  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131247  Sterimol/B1: 3.54909  Sterimol/B2: 4.30267  Sterimol/B3: 5.21862
  Sterimol/B4: 7.95635  Sterimol/L: 13.6737 
 
 Surface and Volume Properties
  Accessible surface: 666.339  Positive charged surface: 478.416  Negative charged surface: 187.924  Volume: 370.5
  Hydrophobic surface: 479.041  Hydrophilic surface: 187.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01958139
IBS-ZINC06624157