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CHEMBRIDGE-ZINC04990178

 MMsINC code: MMs00822503
Type: Neutral
Formula: C16H23NO4
SMILES:   O(C)c1ccc(cc1O)CN1CCCCC1C(OCC)=O
InChI:   InChI=1/C16H23NO4/c1-3-21-16(19)13-6-4-5-9-17(13)11-12-7-8-15(20-2)14(18)10-12/h7-8,10,13,18H,3-6,9,11H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.363 g/mol  logS: -2.43429  SlogP: 2.5848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733001  Sterimol/B1: 2.46861  Sterimol/B2: 2.79667  Sterimol/B3: 4.25124
  Sterimol/B4: 8.07906  Sterimol/L: 16.5983 
 
 Surface and Volume Properties
  Accessible surface: 559.8  Positive charged surface: 432.072  Negative charged surface: 127.728  Volume: 287.875
  Hydrophobic surface: 451.857  Hydrophilic surface: 107.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00822504
CHEMBRIDGE-ZINC04990178