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FDA-ZINC00006016

 MMsINC code: MMs01724993
Type: Neutral
Formula: C17H27NO2
SMILES:   O(C)c1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
InChI:   InChI=1/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.408 g/mol  logS: -2.51134  SlogP: 3.0356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187712  Sterimol/B1: 2.26196  Sterimol/B2: 2.30805  Sterimol/B3: 5.23116
  Sterimol/B4: 9.0094  Sterimol/L: 14.1085 
 
 Surface and Volume Properties
  Accessible surface: 528.06  Positive charged surface: 438.57  Negative charged surface: 89.4899  Volume: 302
  Hydrophobic surface: 501.318  Hydrophilic surface: 26.742
 
 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


MMs01724994
FDA-ZINC00006016