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IFLAB-ZINC04320498

 MMsINC code: MMs02041144
Type: Neutral
Formula: C17H27NO2
SMILES:   O(CC(O)CNC1CCCC1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C17H27NO2/c1-12-8-13(2)17(14(3)9-12)20-11-16(19)10-18-15-6-4-5-7-15/h8-9,15-16,18-19H,4-7,10-11H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.408 g/mol  logS: -2.75044  SlogP: 2.88376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421591  Sterimol/B1: 2.52115  Sterimol/B2: 4.49658  Sterimol/B3: 4.68543
  Sterimol/B4: 4.81243  Sterimol/L: 17.9687 
 
 Surface and Volume Properties
  Accessible surface: 574.209  Positive charged surface: 413.567  Negative charged surface: 160.642  Volume: 304.625
  Hydrophobic surface: 526.438  Hydrophilic surface: 47.771
 
 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


MMs02041145
IFLAB-ZINC04320498