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PUBCHEM-ZINC05068359

 MMsINC code: MMs03196788
Type: Neutral
Formula: C16H23NO4
SMILES:   O(CC(O)CNC1CCCC1)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C16H23NO4/c1-20-16(19)12-6-8-15(9-7-12)21-11-14(18)10-17-13-4-2-3-5-13/h6-9,13-14,17-18H,2-5,10-11H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.363 g/mol  logS: -2.33731  SlogP: 1.7451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257521  Sterimol/B1: 2.52963  Sterimol/B2: 3.1835  Sterimol/B3: 3.52633
  Sterimol/B4: 6.27548  Sterimol/L: 19.4862 
 
 Surface and Volume Properties
  Accessible surface: 589.84  Positive charged surface: 436.546  Negative charged surface: 153.294  Volume: 292.75
  Hydrophobic surface: 487.183  Hydrophilic surface: 102.657
 
 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


MMs03196789
PUBCHEM-ZINC05068359