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LOPAC-ZINC03870312

 MMsINC code: MMs02125881
Type: Neutral
Formula: C16H25NO
SMILES:   Oc1c2CC(N(CCC)CCC)CCc2ccc1
InChI:   InChI=1/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.382 g/mol  logS: -2.39945  SlogP: 3.37144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176183  Sterimol/B1: 2.28734  Sterimol/B2: 3.6494  Sterimol/B3: 4.79355
  Sterimol/B4: 8.57877  Sterimol/L: 13.3969 
 
 Surface and Volume Properties
  Accessible surface: 518.532  Positive charged surface: 370.038  Negative charged surface: 148.494  Volume: 274.375
  Hydrophobic surface: 427.576  Hydrophilic surface: 90.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02125882
LOPAC-ZINC03870312