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NCID-ZINC04692141

 MMsINC code: MMs02393761
Type: Ionized
Formula: C18H32NO6-
SMILES:   OC(C([O-])C(O)CO)C(O)C(=O)N(C1CCCCC1)C1CCCCC1
InChI:   InChI=1/C18H32NO6/c20-11-14(21)15(22)16(23)17(24)18(25)19(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h12-17,20-21,23-24H,1-11H2/q-1/t14-,15-,16+,17+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.455 g/mol  logS: -1.65822  SlogP: 0.3545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12933  Sterimol/B1: 2.43548  Sterimol/B2: 3.51312  Sterimol/B3: 4.3562
  Sterimol/B4: 9.25807  Sterimol/L: 16.3626 
 
 Surface and Volume Properties
  Accessible surface: 606.578  Positive charged surface: 455.854  Negative charged surface: 150.724  Volume: 350
  Hydrophobic surface: 442.196  Hydrophilic surface: 164.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 0
  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:


MMs02393760
NCID-ZINC04692141