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PUBCHEM-ZINC05715413

 MMsINC code: MMs03356697
Type: Ionized
Formula: C18H32NO3-
SMILES:   O=C(NCC(=O)[O-])CCCCCCCCC\C=C\CC(C)C
InChI:   InChI=1/C18H33NO3/c1-16(2)13-11-9-7-5-3-4-6-8-10-12-14-17(20)19-15-18(21)22/h9,11,16H,3-8,10,12-15H2,1-2H3,(H,19,20)(H,21,22)/p-1/b11-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.458 g/mol  logS: -6.38897  SlogP: 2.9657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020254  Sterimol/B1: 2.02835  Sterimol/B2: 2.55344  Sterimol/B3: 4.72265
  Sterimol/B4: 5.79808  Sterimol/L: 25.3008 
 
 Surface and Volume Properties
  Accessible surface: 693.722  Positive charged surface: 509.361  Negative charged surface: 184.361  Volume: 345.875
  Hydrophobic surface: 498.125  Hydrophilic surface: 195.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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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Parent related molecule:


MMs03356696
PUBCHEM-ZINC05715413