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PUBCHEM-ZINC06384851

 MMsINC code: MMs03699153
Type: Neutral
Formula: C19H26N2O5
SMILES:   O=C1\C=C\C2C(CCC2)C\C=C\C(=O)NCCC(NC(=O)C1)C(OC)=O
InChI:   InChI=1/C19H26N2O5/c1-26-19(25)16-10-11-20-17(23)7-3-6-13-4-2-5-14(13)8-9-15(22)12-18(24)21-16/h3,7-9,13-14,16H,2,4-6,10-12H2,1H3,(H,20,23)(H,21,24)/b7-3+,9-8+/t13-,14-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=254.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.426 g/mol  logS: -4.26895  SlogP: 1.0421  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171741  Sterimol/B1: 2.34136  Sterimol/B2: 3.47323  Sterimol/B3: 6.39499
  Sterimol/B4: 6.83375  Sterimol/L: 14.4944 
 
 Surface and Volume Properties
  Accessible surface: 543.989  Positive charged surface: 402.381  Negative charged surface: 141.609  Volume: 343
  Hydrophobic surface: 417.286  Hydrophilic surface: 126.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.