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PUBCHEM-ZINC06252759

MMsINC code: MMs03640066

Type: Neutral
Formula: C19H30N2O6
SMILES:   OC(=O)C1CCCCC1C(=O)NC(CNC(=O)C1CCCCC1C(O)=O)C
InChI:   InChI=1/C19H30N2O6/c1-11(21-17(23)13-7-3-5-9-15(13)19(26)27)10-20-16(22)12-6-2-4-8-14(12)18(24)25/h11-15H,2-10H2,1H3,(H,20,22)(H,21,23)(H,24,25)(H,26,27)/t11-,12-,13-,14+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=37.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.457 g/mol  logS: -2.44613  SlogP: 1.3893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114566  Sterimol/B1: 2.39893  Sterimol/B2: 2.42352  Sterimol/B3: 6.32835
  Sterimol/B4: 7.84721  Sterimol/L: 16.0931 
 
 Surface and Volume Properties
  Accessible surface: 628.362  Positive charged surface: 457.296  Negative charged surface: 171.066  Volume: 359.375
  Hydrophobic surface: 422.853  Hydrophilic surface: 205.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03640067
PUBCHEM-ZINC06252759