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PUBCHEM-ZINC05455675

 MMsINC code: MMs03274533
Type: Neutral
Formula: C16H23NO4
SMILES:   O(CC(O)CNC(C)C)c1ccccc1\C=C/C(OC)=O
InChI:   InChI=1/C16H23NO4/c1-12(2)17-10-14(18)11-21-15-7-5-4-6-13(15)8-9-16(19)20-3/h4-9,12,14,17-18H,10-11H2,1-3H3/b9-8-/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.363 g/mol  logS: -2.54163  SlogP: 1.6105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596159  Sterimol/B1: 3.76717  Sterimol/B2: 3.78863  Sterimol/B3: 4.67443
  Sterimol/B4: 4.90654  Sterimol/L: 17.5009 
 
 Surface and Volume Properties
  Accessible surface: 587.348  Positive charged surface: 425.671  Negative charged surface: 161.677  Volume: 297.5
  Hydrophobic surface: 468.508  Hydrophilic surface: 118.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03274534
PUBCHEM-ZINC05455675