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PUBCHEM-ZINC00478186

 MMsINC code: MMs02688768
Type: Neutral
Formula: C21H33NO3
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C21H33NO3/c1-14(2)17-8-6-15(3)12-18(17)21(23)22-11-10-16-7-9-19(24-4)20(13-16)25-5/h7,9,13-15,17-18H,6,8,10-12H2,1-5H3,(H,22,23)/t15-,17+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.499 g/mol  logS: -5.60864  SlogP: 4.07087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075972  Sterimol/B1: 2.12642  Sterimol/B2: 3.32619  Sterimol/B3: 4.44152
  Sterimol/B4: 9.08338  Sterimol/L: 17.4828 
 
 Surface and Volume Properties
  Accessible surface: 657.854  Positive charged surface: 513.917  Negative charged surface: 143.937  Volume: 367.25
  Hydrophobic surface: 560.95  Hydrophilic surface: 96.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.