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PUBCHEM-ZINC03876053

 MMsINC code: MMs03083197
Type: Neutral
Formula: C21H33NO3
SMILES:   O(C)c1cc2C3N(CC(CC(C)C)C(O)(C3)CC)CCc2cc1OC
InChI:   InChI=1/C21H33NO3/c1-6-21(23)12-18-17-11-20(25-5)19(24-4)10-15(17)7-8-22(18)13-16(21)9-14(2)3/h10-11,14,16,18,23H,6-9,12-13H2,1-5H3/t16-,18+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.499 g/mol  logS: -4.16721  SlogP: 3.90557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160874  Sterimol/B1: 2.1215  Sterimol/B2: 3.39708  Sterimol/B3: 5.21694
  Sterimol/B4: 8.69716  Sterimol/L: 15.691 
 
 Surface and Volume Properties
  Accessible surface: 608.868  Positive charged surface: 482.092  Negative charged surface: 126.776  Volume: 362
  Hydrophobic surface: 499.989  Hydrophilic surface: 108.879
 
 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


MMs03083198
PUBCHEM-ZINC03876053