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PUBCHEM-ZINC04214983

 MMsINC code: MMs03102078
Type: Neutral
Formula: C18H23NO4
SMILES:   O(C(=O)c1ccccc1)C1CC2N(C(CC2)C1C(OCC)=O)C
InChI:   InChI=1/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.385 g/mol  logS: -3.05935  SlogP: 2.2578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749268  Sterimol/B1: 2.46988  Sterimol/B2: 3.50302  Sterimol/B3: 3.64201
  Sterimol/B4: 8.62586  Sterimol/L: 15.0461 
 
 Surface and Volume Properties
  Accessible surface: 539.806  Positive charged surface: 378.369  Negative charged surface: 161.436  Volume: 312.25
  Hydrophobic surface: 471.091  Hydrophilic surface: 68.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03102079
PUBCHEM-ZINC04214983