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IFLAB-ZINC02451814

 MMsINC code: MMs01988682
Type: Neutral
Formula: C17H27NO2
SMILES:   O(CC(O)CN1CC(CCC1)C)c1ccc(cc1C)C
InChI:   InChI=1/C17H27NO2/c1-13-6-7-17(15(3)9-13)20-12-16(19)11-18-8-4-5-14(2)10-18/h6-7,9,14,16,19H,4-5,8,10-12H2,1-3H3/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.408 g/mol  logS: -2.72092  SlogP: 2.77504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468189  Sterimol/B1: 2.96011  Sterimol/B2: 3.30049  Sterimol/B3: 4.38558
  Sterimol/B4: 5.3596  Sterimol/L: 17.3801 
 
 Surface and Volume Properties
  Accessible surface: 578.091  Positive charged surface: 425.859  Negative charged surface: 152.232  Volume: 300
  Hydrophobic surface: 513.678  Hydrophilic surface: 64.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01988683
IFLAB-ZINC02451814