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ENAMINE-ZINC00064564

 MMsINC code: MMs01222781
Type: Neutral
Formula: C16H25NO2
SMILES:   O(CC(O)CN1CCCCC1)c1cc(cc(c1)C)C
InChI:   InChI=1/C16H25NO2/c1-13-8-14(2)10-16(9-13)19-12-15(18)11-17-6-4-3-5-7-17/h8-10,15,18H,3-7,11-12H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -2.8326  SlogP: 2.52904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389833  Sterimol/B1: 1.98581  Sterimol/B2: 2.87713  Sterimol/B3: 4.05486
  Sterimol/B4: 7.07885  Sterimol/L: 17.0804 
 
 Surface and Volume Properties
  Accessible surface: 550.858  Positive charged surface: 409.485  Negative charged surface: 141.373  Volume: 283.625
  Hydrophobic surface: 502.825  Hydrophilic surface: 48.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01222782
ENAMINE-ZINC00064564