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PUBCHEM-ZINC03920505

 MMsINC code: MMs03084604
Type: Neutral
Formula: C17H26N2O7
SMILES:   O1C(C(=O)NC(C(CC)C)C(=O)N2CCCC2C(O)=O)C1C(OCC)=O
InChI:   InChI=1/C17H26N2O7/c1-4-9(3)11(15(21)19-8-6-7-10(19)16(22)23)18-14(20)12-13(26-12)17(24)25-5-2/h9-13H,4-8H2,1-3H3,(H,18,20)(H,22,23)/t9-,10-,11-,12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=87.4643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.402 g/mol  logS: -2.65074  SlogP: -0.0766  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144121  Sterimol/B1: 2.6784  Sterimol/B2: 4.94216  Sterimol/B3: 5.98506
  Sterimol/B4: 6.02209  Sterimol/L: 15.7295 
 
 Surface and Volume Properties
  Accessible surface: 628.181  Positive charged surface: 428.03  Negative charged surface: 200.151  Volume: 342.375
  Hydrophobic surface: 390.957  Hydrophilic surface: 237.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03084605
PUBCHEM-ZINC03920505