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ACROSORGANICS-ZINC01683486

 MMsINC code: MMs00010835
Type: Neutral
Formula: C14H22N2O8
SMILES:   OC(=O)CN(CC(O)=O)C1CCCCC1N(CC(O)=O)CC(O)=O
InChI:   InChI=1/C14H22N2O8/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=131.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.336 g/mol  logS: -0.3256  SlogP: -0.76  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.716296  Sterimol/B1: 2.38079  Sterimol/B2: 5.07468  Sterimol/B3: 5.60313
  Sterimol/B4: 7.76734  Sterimol/L: 11.3357 
 
 Surface and Volume Properties
  Accessible surface: 524.733  Positive charged surface: 352.016  Negative charged surface: 172.718  Volume: 296.625
  Hydrophobic surface: 208.792  Hydrophilic surface: 315.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00010836
ACROSORGANICS-ZINC01683486