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PUBCHEM-ZINC06932032

 MMsINC code: MMs03905880
Type: Neutral
Formula: C19H28N2O4
SMILES:   OC(CNC(=O)C(CC=C)CC(=O)NC(Cc1ccccc1)CO)C
InChI:   InChI=1/C19H28N2O4/c1-3-7-16(19(25)20-12-14(2)23)11-18(24)21-17(13-22)10-15-8-5-4-6-9-15/h3-6,8-9,14,16-17,22-23H,1,7,10-13H2,2H3,(H,20,25)(H,21,24)/t14-,16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.443 g/mol  logS: -2.33063  SlogP: 0.78557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947359  Sterimol/B1: 3.54626  Sterimol/B2: 4.2341  Sterimol/B3: 4.44518
  Sterimol/B4: 8.46873  Sterimol/L: 15.7468 
 
 Surface and Volume Properties
  Accessible surface: 671.341  Positive charged surface: 446.47  Negative charged surface: 224.871  Volume: 354.625
  Hydrophobic surface: 456.165  Hydrophilic surface: 215.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.