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FDA-ZINC02015652

 MMsINC code: MMs01725753
Type: Neutral
Formula: C16H25NO2
SMILES:   O(C)c1cc(ccc1)C1(O)CCCCC1CN(C)C
InChI:   InChI=1/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -2.44987  SlogP: 2.9461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268592  Sterimol/B1: 2.45603  Sterimol/B2: 3.33895  Sterimol/B3: 4.85261
  Sterimol/B4: 6.53629  Sterimol/L: 12.9084 
 
 Surface and Volume Properties
  Accessible surface: 469.761  Positive charged surface: 390.92  Negative charged surface: 78.8412  Volume: 278.375
  Hydrophobic surface: 434.055  Hydrophilic surface: 35.706
 
 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


MMs01725754
FDA-ZINC02015652