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ENAMINE-ZINC06266012

 MMsINC code: MMs01660335
Type: Neutral
Formula: C20H29NO5
SMILES:   O(C)c1cc(ccc1OC)CC(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C20H29NO5/c1-13-6-5-7-16(14(13)2)21-19(22)12-26-20(23)11-15-8-9-17(24-3)18(10-15)25-4/h8-10,13-14,16H,5-7,11-12H2,1-4H3,(H,21,22)/t13-,14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.454 g/mol  logS: -4.28954  SlogP: 2.73037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0430983  Sterimol/B1: 3.22508  Sterimol/B2: 4.12241  Sterimol/B3: 4.55657
  Sterimol/B4: 5.43998  Sterimol/L: 20.9945 
 
 Surface and Volume Properties
  Accessible surface: 675.732  Positive charged surface: 518.964  Negative charged surface: 156.768  Volume: 362.25
  Hydrophobic surface: 545.16  Hydrophilic surface: 130.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.