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FDA-ZINC00057519

 MMsINC code: MMs01725092
Type: Neutral
Formula: C16H23NO
SMILES:   O=C(C(CN1CCCCC1)C)c1ccc(cc1)C
InChI:   InChI=1/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.366 g/mol  logS: -2.89944  SlogP: 3.29972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622558  Sterimol/B1: 2.85546  Sterimol/B2: 3.13244  Sterimol/B3: 4.09697
  Sterimol/B4: 5.51184  Sterimol/L: 15.6924 
 
 Surface and Volume Properties
  Accessible surface: 509.043  Positive charged surface: 350.825  Negative charged surface: 158.218  Volume: 268.25
  Hydrophobic surface: 461.911  Hydrophilic surface: 47.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01725093
FDA-ZINC00057519