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ENAMINE-ZINC00064564

 MMsINC code: MMs01222782
Type: Ionized
Formula: C16H26NO2+
SMILES:   O(CC(O)C[NH+]1CCCCC1)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/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.389 g/mol  logS: -2.80821  SlogP: 1.11194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355871  Sterimol/B1: 2.14139  Sterimol/B2: 3.30791  Sterimol/B3: 3.5811
  Sterimol/B4: 7.2793  Sterimol/L: 16.7817 
 
 Surface and Volume Properties
  Accessible surface: 556.711  Positive charged surface: 429.286  Negative charged surface: 127.425  Volume: 286.125
  Hydrophobic surface: 506.144  Hydrophilic surface: 50.567
 
 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:


MMs01222781
ENAMINE-ZINC00064564