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CHEMBRIDGE-ZINC02993259

 MMsINC code: MMs00747634
Type: Neutral
Formula: C16H23NO5
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)NCCCOC
InChI:   InChI=1/C16H23NO5/c1-19-9-5-8-17-15(18)7-6-12-10-13(20-2)16(22-4)14(11-12)21-3/h6-7,10-11H,5,8-9H2,1-4H3,(H,17,18)/b7-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.362 g/mol  logS: -2.53238  SlogP: 1.8783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014263  Sterimol/B1: 2.76607  Sterimol/B2: 2.9175  Sterimol/B3: 5.46331
  Sterimol/B4: 5.65485  Sterimol/L: 20.0292 
 
 Surface and Volume Properties
  Accessible surface: 621.417  Positive charged surface: 515.824  Negative charged surface: 105.593  Volume: 306.5
  Hydrophobic surface: 538.864  Hydrophilic surface: 82.553
 
 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.