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NCID-ZINC04731355

 MMsINC code: MMs02398923
Type: Ionized
Formula: C19H28NO7+
SMILES:   O1C2(CC(C)C(O)(C)C(OCC3=CC[NH+](CCC(OC2=O)C3=O)C)=O)C1C
InChI:   InChI=1/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/p+1/b13-5-/t11-,12+,14-,18+,19+/m1/s1

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Potential Energy
Epot(MMFF94)=83.3493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.433 g/mol  logS: -2.97526  SlogP: -1.1964  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.224694  Sterimol/B1: 2.37811  Sterimol/B2: 5.32383  Sterimol/B3: 5.55136
  Sterimol/B4: 6.43692  Sterimol/L: 13.4625 
 
 Surface and Volume Properties
  Accessible surface: 547.229  Positive charged surface: 388.149  Negative charged surface: 159.08  Volume: 360.25
  Hydrophobic surface: 340.898  Hydrophilic surface: 206.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02398922
NCID-ZINC04731355