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IFLAB-ZINC02694441

 MMsINC code: MMs01994644
Type: Neutral
Formula: C17H29NO2
SMILES:   O(CC(O)CNC(C)(C)C)c1ccccc1C(CC)C
InChI:   InChI=1/C17H29NO2/c1-6-13(2)15-9-7-8-10-16(15)20-12-14(19)11-18-17(3,4)5/h7-10,13-14,18-19H,6,11-12H2,1-5H3/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.424 g/mol  logS: -3.68742  SlogP: 3.3279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643005  Sterimol/B1: 1.969  Sterimol/B2: 2.90685  Sterimol/B3: 4.70402
  Sterimol/B4: 8.74519  Sterimol/L: 15.4748 
 
 Surface and Volume Properties
  Accessible surface: 581.257  Positive charged surface: 406.791  Negative charged surface: 174.466  Volume: 311.375
  Hydrophobic surface: 436.766  Hydrophilic surface: 144.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01994645
IFLAB-ZINC02694441