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NCID-ZINC05486459

 MMsINC code: MMs02465450
Type: Neutral
Formula: C17H25NO5
SMILES:   O1C(C(O)C(=O)CN(C)c2ccccc2)C(O)COC1CCC
InChI:   InChI=1/C17H25NO5/c1-3-7-15-22-11-14(20)17(23-15)16(21)13(19)10-18(2)12-8-5-4-6-9-12/h4-6,8-9,14-17,20-21H,3,7,10-11H2,1-2H3/t14-,15-,16+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=112.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.389 g/mol  logS: -2.59761  SlogP: 0.9553  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104537  Sterimol/B1: 2.35226  Sterimol/B2: 2.39545  Sterimol/B3: 4.6949
  Sterimol/B4: 8.71904  Sterimol/L: 13.3907 
 
 Surface and Volume Properties
  Accessible surface: 545.901  Positive charged surface: 386.425  Negative charged surface: 159.475  Volume: 315.375
  Hydrophobic surface: 403.792  Hydrophilic surface: 142.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.