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PUBCHEM-ZINC05441106

 MMsINC code: MMs03269821
Type: Neutral
Formula: C16H23NO4
SMILES:   OC1c2c(ccc(O)c2)C(N(C1)C)C(OCCC(C)C)=O
InChI:   InChI=1/C16H23NO4/c1-10(2)6-7-21-16(20)15-12-5-4-11(18)8-13(12)14(19)9-17(15)3/h4-5,8,10,14-15,18-19H,6-7,9H2,1-3H3/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.363 g/mol  logS: -2.78183  SlogP: 2.1924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586684  Sterimol/B1: 2.53718  Sterimol/B2: 4.27015  Sterimol/B3: 5.64415
  Sterimol/B4: 5.98734  Sterimol/L: 15.4171 
 
 Surface and Volume Properties
  Accessible surface: 539.386  Positive charged surface: 391.842  Negative charged surface: 147.544  Volume: 290.5
  Hydrophobic surface: 379.683  Hydrophilic surface: 159.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.