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PUBCHEM-ZINC01844904

 MMsINC code: MMs02823462
Type: Neutral
Formula: C17H25NO3
SMILES:   Oc1ccccc1C(OCCCN1C(CCCC1C)C)=O
InChI:   InChI=1/C17H25NO3/c1-13-7-5-8-14(2)18(13)11-6-12-21-17(20)15-9-3-4-10-16(15)19/h3-4,9-10,13-14,19H,5-8,11-12H2,1-2H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.391 g/mol  logS: -2.91289  SlogP: 3.202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545241  Sterimol/B1: 2.05217  Sterimol/B2: 3.5769  Sterimol/B3: 5.12408
  Sterimol/B4: 5.41734  Sterimol/L: 17.0052 
 
 Surface and Volume Properties
  Accessible surface: 563.831  Positive charged surface: 394.716  Negative charged surface: 169.115  Volume: 299.375
  Hydrophobic surface: 449.88  Hydrophilic surface: 113.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02823463
PUBCHEM-ZINC01844904