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PUBCHEM-ZINC06754513

 MMsINC code: MMs03851048
Type: Neutral
Formula: C18H33NO7
SMILES:   O1C(=CC(CC1OCCOCCO)C(C)C)C(=O)N(CC(OC)OC)C
InChI:   InChI=1/C18H33NO7/c1-13(2)14-10-15(18(21)19(3)12-17(22-4)23-5)26-16(11-14)25-9-8-24-7-6-20/h10,13-14,16-17,20H,6-9,11-12H2,1-5H3/t14-,16+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.462 g/mol  logS: -2.15702  SlogP: 0.9917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132197  Sterimol/B1: 2.40909  Sterimol/B2: 3.90847  Sterimol/B3: 4.21197
  Sterimol/B4: 11.15  Sterimol/L: 15.9534 
 
 Surface and Volume Properties
  Accessible surface: 698.809  Positive charged surface: 601.564  Negative charged surface: 97.2449  Volume: 373.375
  Hydrophobic surface: 562.422  Hydrophilic surface: 136.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.