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PUBCHEM-ZINC01999276

 MMsINC code: MMs02841757
Type: Neutral
Formula: C16H23NO3
SMILES:   Oc1ccccc1C(OCCCN1C(CCC1C)C)=O
InChI:   InChI=1/C16H23NO3/c1-12-8-9-13(2)17(12)10-5-11-20-16(19)14-6-3-4-7-15(14)18/h3-4,6-7,12-13,18H,5,8-11H2,1-2H3/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.364 g/mol  logS: -2.71112  SlogP: 2.8119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271505  Sterimol/B1: 2.03466  Sterimol/B2: 2.88278  Sterimol/B3: 3.23462
  Sterimol/B4: 6.81229  Sterimol/L: 16.9193 
 
 Surface and Volume Properties
  Accessible surface: 550.444  Positive charged surface: 387.368  Negative charged surface: 163.076  Volume: 283.875
  Hydrophobic surface: 437.52  Hydrophilic surface: 112.924
 
 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


MMs02841758
PUBCHEM-ZINC01999276