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PUBCHEM-ZINC00206951

 MMsINC code: MMs02639439
Type: Ionized
Formula: C16H26NO2+
SMILES:   O(CC(O)C[NH+]1CCCC1)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/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.389 g/mol  logS: -3.16296  SlogP: 1.2284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395796  Sterimol/B1: 2.09978  Sterimol/B2: 3.45207  Sterimol/B3: 4.01935
  Sterimol/B4: 4.85526  Sterimol/L: 18.195 
 
 Surface and Volume Properties
  Accessible surface: 557.566  Positive charged surface: 436.504  Negative charged surface: 121.062  Volume: 291.25
  Hydrophobic surface: 464.483  Hydrophilic surface: 93.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02639438
PUBCHEM-ZINC00206951