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PUBCHEM-ZINC04097962

 MMsINC code: MMs03090721
Type: Neutral
Formula: C17H25NO3
SMILES:   O(C)c1cc(ccc1OC)C12C(N(CC1)C)CC(O)CC2
InChI:   InChI=1/C17H25NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,13,16,19H,6-9,11H2,1-3H3/t13-,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.391 g/mol  logS: -2.0699  SlogP: 2.1905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215391  Sterimol/B1: 2.22322  Sterimol/B2: 3.23731  Sterimol/B3: 5.89158
  Sterimol/B4: 7.69595  Sterimol/L: 13.4588 
 
 Surface and Volume Properties
  Accessible surface: 515.485  Positive charged surface: 437.338  Negative charged surface: 78.1472  Volume: 292.5
  Hydrophobic surface: 454.535  Hydrophilic surface: 60.95
 
 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


MMs03090722
PUBCHEM-ZINC04097962