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PUBCHEM-ZINC00206951

 MMsINC code: MMs02639438
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8232 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: 0.0387306  Sterimol/B1: 2.09641  Sterimol/B2: 3.26343  Sterimol/B3: 4.50618
  Sterimol/B4: 4.85774  Sterimol/L: 17.533 
 
 Surface and Volume Properties
  Accessible surface: 553.62  Positive charged surface: 412.677  Negative charged surface: 140.943  Volume: 285
  Hydrophobic surface: 471.872  Hydrophilic surface: 81.748
 
 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


MMs02639439
PUBCHEM-ZINC00206951