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PUBCHEM-ZINC05715413

 MMsINC code: MMs03356696
Type: Neutral
Formula: C18H33NO3
SMILES:   OC(=O)CNC(=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)/b11-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.466 g/mol  logS: -6.12852  SlogP: 4.3004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202372  Sterimol/B1: 1.98656  Sterimol/B2: 3.16599  Sterimol/B3: 4.80718
  Sterimol/B4: 5.13551  Sterimol/L: 25.451 
 
 Surface and Volume Properties
  Accessible surface: 696.298  Positive charged surface: 526.212  Negative charged surface: 170.086  Volume: 345
  Hydrophobic surface: 481.214  Hydrophilic surface: 215.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03356697
PUBCHEM-ZINC05715413