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PUBCHEM-ZINC00206955

 MMsINC code: MMs02639442
Type: Neutral
Formula: C16H25NO2
SMILES:   O(CC(O)CN1CCCC1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C16H25NO2/c1-13(2)14-5-7-16(8-6-14)19-12-15(18)11-17-9-3-4-10-17/h5-8,13,15,18H,3-4,9-12H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -3.18735  SlogP: 2.6455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448447  Sterimol/B1: 2.26866  Sterimol/B2: 2.94124  Sterimol/B3: 4.9986
  Sterimol/B4: 5.27432  Sterimol/L: 17.5322 
 
 Surface and Volume Properties
  Accessible surface: 560.048  Positive charged surface: 412.691  Negative charged surface: 147.357  Volume: 284
  Hydrophobic surface: 468.593  Hydrophilic surface: 91.455
 
 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


MMs02639443
PUBCHEM-ZINC00206955