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NCID-ZINC01722981

 MMsINC code: MMs02347318
Type: Neutral
Formula: C20H27NO3
SMILES:   OC1(C2(CCCCC2)C(=O)NC12CCC(O)CC2)c1ccccc1
InChI:   InChI=1/C20H27NO3/c22-16-9-13-19(14-10-16)20(24,15-7-3-1-4-8-15)18(17(23)21-19)11-5-2-6-12-18/h1,3-4,7-8,16,22,24H,2,5-6,9-14H2,(H,21,23)/t16-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.44 g/mol  logS: -3.95977  SlogP: 2.9397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297628  Sterimol/B1: 2.52152  Sterimol/B2: 3.75365  Sterimol/B3: 4.38463
  Sterimol/B4: 8.85781  Sterimol/L: 12.622 
 
 Surface and Volume Properties
  Accessible surface: 516.356  Positive charged surface: 364.502  Negative charged surface: 151.854  Volume: 316.75
  Hydrophobic surface: 418.851  Hydrophilic surface: 97.505
 
 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: no related molecules available.