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PUBCHEM-ZINC06613414

 MMsINC code: MMs03818464
Type: Neutral
Formula: C19H30N2O5
SMILES:   O1CCNC(=O)C(C\C=C\CCCC1=O)CC(=O)NC1(CCCC1)CO
InChI:   InChI=1/C19H30N2O5/c22-14-19(9-5-6-10-19)21-16(23)13-15-7-3-1-2-4-8-17(24)26-12-11-20-18(15)25/h1,3,15,22H,2,4-14H2,(H,20,25)(H,21,23)/b3-1+/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.458 g/mol  logS: -1.55127  SlogP: 1.2036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930201  Sterimol/B1: 2.25249  Sterimol/B2: 5.06805  Sterimol/B3: 5.40565
  Sterimol/B4: 6.17356  Sterimol/L: 16.5769 
 
 Surface and Volume Properties
  Accessible surface: 607.213  Positive charged surface: 478.986  Negative charged surface: 128.227  Volume: 355.875
  Hydrophobic surface: 477.882  Hydrophilic surface: 129.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.