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FDA-ZINC01593302

 MMsINC code: MMs01725640
Type: Neutral
Formula: C16H23NO2
SMILES:   O(C(=O)C1(CCCN(CC1)C)c1ccccc1)CC
InChI:   InChI=1/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.365 g/mol  logS: -2.55645  SlogP: 2.6032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186593  Sterimol/B1: 2.3362  Sterimol/B2: 3.40673  Sterimol/B3: 3.99433
  Sterimol/B4: 8.56231  Sterimol/L: 13.1935 
 
 Surface and Volume Properties
  Accessible surface: 489.26  Positive charged surface: 354.944  Negative charged surface: 134.315  Volume: 271.125
  Hydrophobic surface: 449.194  Hydrophilic surface: 40.066
 
 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


MMs01725641
FDA-ZINC01593302