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ENAMINE-ZINC04950848

 MMsINC code: MMs01569731
Type: Neutral
Formula: C16H27NO2
SMILES:   O(CC(O)CNC(C)C)c1cc(C)c(cc1)C(C)C
InChI:   InChI=1/C16H27NO2/c1-11(2)16-7-6-15(8-13(16)5)19-10-14(18)9-17-12(3)4/h6-8,11-12,14,17-18H,9-10H2,1-5H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.397 g/mol  logS: -3.63236  SlogP: 2.85612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424997  Sterimol/B1: 2.39462  Sterimol/B2: 3.43895  Sterimol/B3: 3.80651
  Sterimol/B4: 6.04678  Sterimol/L: 17.5578 
 
 Surface and Volume Properties
  Accessible surface: 571.744  Positive charged surface: 403.284  Negative charged surface: 168.46  Volume: 292.375
  Hydrophobic surface: 426.571  Hydrophilic surface: 145.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01569732
ENAMINE-ZINC04950848