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NCID-ZINC04887271

 MMsINC code: MMs02412648
Type: Ionized
Formula: C12H20NO5+
SMILES:   OC1C(C2[NH+](C(CC2)C1C(OC)=O)C)C(OC)=O
InChI:   InChI=1/C12H19NO5/c1-13-6-4-5-7(13)9(12(16)18-3)10(14)8(6)11(15)17-2/h6-10,14H,4-5H2,1-3H3/p+1/t6-,7+,8+,9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.294 g/mol  logS: -0.29202  SlogP: -2.015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199135  Sterimol/B1: 1.969  Sterimol/B2: 2.58866  Sterimol/B3: 4.25999
  Sterimol/B4: 8.87402  Sterimol/L: 12.1931 
 
 Surface and Volume Properties
  Accessible surface: 461.207  Positive charged surface: 393.016  Negative charged surface: 68.1904  Volume: 242.125
  Hydrophobic surface: 350.445  Hydrophilic surface: 110.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02412647
NCID-ZINC04887271