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NCID-ZINC01663933

 MMsINC code: MMs02300242
Type: Neutral
Formula: C10H20NO4+
SMILES:   O(C(=O)C)CC[N+](CC(OCC)=O)(C)C
InChI:   InChI=1/C10H20NO4/c1-5-14-10(13)8-11(3,4)6-7-15-9(2)12/h5-8H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.273 g/mol  logS: -0.50896  SlogP: 0.189  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0728028  Sterimol/B1: 3.02574  Sterimol/B2: 3.39627  Sterimol/B3: 3.62507
  Sterimol/B4: 4.61796  Sterimol/L: 14.8607 
 
 Surface and Volume Properties
  Accessible surface: 458.292  Positive charged surface: 361.365  Negative charged surface: 96.9278  Volume: 220.625
  Hydrophobic surface: 333.697  Hydrophilic surface: 124.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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: no related molecules available.