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NCID-ZINC01596868

 MMsINC code: MMs02250828
Type: Neutral
Formula: C17H25NO6
SMILES:   O(C(=O)c1[nH]c(C)c(CC(C(OCC)=O)C(OCC)=O)c1C)CC
InChI:   InChI=1/C17H25NO6/c1-6-22-15(19)13(16(20)23-7-2)9-12-10(4)14(18-11(12)5)17(21)24-8-3/h13,18H,6-9H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.388 g/mol  logS: -2.42609  SlogP: 2.09311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111854  Sterimol/B1: 3.32553  Sterimol/B2: 4.97984  Sterimol/B3: 5.33553
  Sterimol/B4: 6.12325  Sterimol/L: 18.6137 
 
 Surface and Volume Properties
  Accessible surface: 634.418  Positive charged surface: 442.435  Negative charged surface: 191.983  Volume: 330.5
  Hydrophobic surface: 446.331  Hydrophilic surface: 188.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.