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ENAMINE-ZINC05213323

 MMsINC code: MMs01599198
Type: Neutral
Formula: C18H25NO6
SMILES:   O1C(CN(CC1C)C(=O)COC(=O)c1cc(OCC)c(OC)cc1)C
InChI:   InChI=1/C18H25NO6/c1-5-23-16-8-14(6-7-15(16)22-4)18(21)24-11-17(20)19-9-12(2)25-13(3)10-19/h6-8,12-13H,5,9-11H2,1-4H3/t12-,13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.399 g/mol  logS: -3.20706  SlogP: 1.8865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173903  Sterimol/B1: 2.56322  Sterimol/B2: 2.85938  Sterimol/B3: 3.16435
  Sterimol/B4: 8.26133  Sterimol/L: 18.4588 
 
 Surface and Volume Properties
  Accessible surface: 659.215  Positive charged surface: 484.909  Negative charged surface: 174.305  Volume: 340.25
  Hydrophobic surface: 496.493  Hydrophilic surface: 162.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.