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CHEMBRIDGE-ZINC04869913

 MMsINC code: MMs00807320
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5013 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: 0.128471  Sterimol/B1: 2.18053  Sterimol/B2: 3.70072  Sterimol/B3: 5.44715
  Sterimol/B4: 6.67174  Sterimol/L: 14.8598 
 
 Surface and Volume Properties
  Accessible surface: 545.03  Positive charged surface: 379.36  Negative charged surface: 165.67  Volume: 285.5
  Hydrophobic surface: 447.244  Hydrophilic surface: 97.786
 
 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


MMs00807321
CHEMBRIDGE-ZINC04869913