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CHEMBRIDGE-ZINC02729850

 MMsINC code: MMs00714103
Type: Neutral
Formula: C17H25NO5
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)NCCCOCC
InChI:   InChI=1/C17H25NO5/c1-5-23-10-6-9-18-16(19)8-7-13-11-14(20-2)17(22-4)15(12-13)21-3/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,18,19)/b8-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.389 g/mol  logS: -2.85959  SlogP: 2.2684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125255  Sterimol/B1: 2.83732  Sterimol/B2: 2.86522  Sterimol/B3: 4.98422
  Sterimol/B4: 5.97529  Sterimol/L: 21.2906 
 
 Surface and Volume Properties
  Accessible surface: 660.821  Positive charged surface: 533.791  Negative charged surface: 127.029  Volume: 325.625
  Hydrophobic surface: 557.488  Hydrophilic surface: 103.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.