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KEYORGANICS-ZINC04089505

 MMsINC code: MMs02121940
Type: Neutral
Formula: C19H27NO3
SMILES:   OC(=O)CC(NC(=O)C1CCCCC1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C19H27NO3/c1-13(2)14-8-10-15(11-9-14)17(12-18(21)22)20-19(23)16-6-4-3-5-7-16/h8-11,13,16-17H,3-7,12H2,1-2H3,(H,20,23)(H,21,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.429 g/mol  logS: -4.76765  SlogP: 4.1178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616937  Sterimol/B1: 2.03021  Sterimol/B2: 3.17355  Sterimol/B3: 3.7101
  Sterimol/B4: 9.5378  Sterimol/L: 16.5832 
 
 Surface and Volume Properties
  Accessible surface: 592.684  Positive charged surface: 416.795  Negative charged surface: 175.889  Volume: 327.875
  Hydrophobic surface: 447.67  Hydrophilic surface: 145.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02121941
KEYORGANICS-ZINC04089505