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PUBCHEM-ZINC04694247

 MMsINC code: MMs03158119
Type: Neutral
Formula: C20H30N2O5
SMILES:   O(C)c1ccc(NC(=O)CC(CC(=O)NC(CC(C)C)C(OC)=O)C)cc1
InChI:   InChI=1/C20H30N2O5/c1-13(2)10-17(20(25)27-5)22-19(24)12-14(3)11-18(23)21-15-6-8-16(26-4)9-7-15/h6-9,13-14,17H,10-12H2,1-5H3,(H,21,23)(H,22,24)/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.469 g/mol  logS: -4.25834  SlogP: 2.7539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411207  Sterimol/B1: 2.2074  Sterimol/B2: 2.51191  Sterimol/B3: 5.3703
  Sterimol/B4: 7.3472  Sterimol/L: 22.4636 
 
 Surface and Volume Properties
  Accessible surface: 695.556  Positive charged surface: 519.258  Negative charged surface: 176.298  Volume: 375
  Hydrophobic surface: 536.562  Hydrophilic surface: 158.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.