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ENAMINE-ZINC04947009

 MMsINC code: MMs01568200
Type: Neutral
Formula: C25H29NO4
SMILES:   O(C)c1cc(ccc1)\C=C(/C(OCC(=O)N1C(CCCC1C)C)=O)\c1ccccc1
InChI:   InChI=1/C25H29NO4/c1-18-9-7-10-19(2)26(18)24(27)17-30-25(28)23(21-12-5-4-6-13-21)16-20-11-8-14-22(15-20)29-3/h4-6,8,11-16,18-19H,7,9-10,17H2,1-3H3/b23-16+/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.51 g/mol  logS: -5.57545  SlogP: 4.5685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479834  Sterimol/B1: 2.93665  Sterimol/B2: 3.96021  Sterimol/B3: 4.0908
  Sterimol/B4: 7.42912  Sterimol/L: 18.9461 
 
 Surface and Volume Properties
  Accessible surface: 697.901  Positive charged surface: 489.927  Negative charged surface: 207.974  Volume: 407.25
  Hydrophobic surface: 606.86  Hydrophilic surface: 91.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.