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PUBCHEM-ZINC05647978

 MMsINC code: MMs03334717
Type: Neutral
Formula: C19H25NO4
SMILES:   O(C(=O)c1ccccc1)C1CC2N(C(CC2)C1C(OCCC)=O)C
InChI:   InChI=1/C19H25NO4/c1-3-11-23-19(22)17-15-10-9-14(20(15)2)12-16(17)24-18(21)13-7-5-4-6-8-13/h4-8,14-17H,3,9-12H2,1-2H3/t14-,15+,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.412 g/mol  logS: -3.26112  SlogP: 2.6479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762731  Sterimol/B1: 2.89943  Sterimol/B2: 3.32067  Sterimol/B3: 3.82748
  Sterimol/B4: 8.15227  Sterimol/L: 17.0926 
 
 Surface and Volume Properties
  Accessible surface: 590.764  Positive charged surface: 416.514  Negative charged surface: 174.25  Volume: 329.125
  Hydrophobic surface: 512.335  Hydrophilic surface: 78.429
 
 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


MMs03334718
PUBCHEM-ZINC05647978