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CHEMBRIDGE-ZINC04869910

 MMsINC code: MMs00807316
Type: Neutral
Formula: C16H23NO3
SMILES:   O1C(CN(CC1C)CCOc1cc(ccc1)C(=O)C)C
InChI:   InChI=1/C16H23NO3/c1-12-10-17(11-13(2)20-12)7-8-19-16-6-4-5-15(9-16)14(3)18/h4-6,9,12-13H,7-8,10-11H2,1-3H3/t12-,13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.364 g/mol  logS: -2.59132  SlogP: 2.3772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115923  Sterimol/B1: 2.3858  Sterimol/B2: 2.59914  Sterimol/B3: 6.28189
  Sterimol/B4: 6.39916  Sterimol/L: 15.9463 
 
 Surface and Volume Properties
  Accessible surface: 558.728  Positive charged surface: 389.69  Negative charged surface: 169.039  Volume: 288.875
  Hydrophobic surface: 460.256  Hydrophilic surface: 98.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00807317
CHEMBRIDGE-ZINC04869910