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PUBCHEM-ZINC05416978

 MMsINC code: MMs03262427
Type: Neutral
Formula: C17H25NO2
SMILES:   O(C(=O)CC)C1(CC(N(C)C(C1)C)C)c1ccccc1
InChI:   InChI=1/C17H25NO2/c1-5-16(19)20-17(15-9-7-6-8-10-15)11-13(2)18(4)14(3)12-17/h6-10,13-14H,5,11-12H2,1-4H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.392 g/mol  logS: -3.08043  SlogP: 3.6492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.205015  Sterimol/B1: 2.48518  Sterimol/B2: 3.83126  Sterimol/B3: 4.05968
  Sterimol/B4: 8.83128  Sterimol/L: 12.4907 
 
 Surface and Volume Properties
  Accessible surface: 498.868  Positive charged surface: 353.129  Negative charged surface: 145.739  Volume: 288.25
  Hydrophobic surface: 434.821  Hydrophilic surface: 64.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03262428
PUBCHEM-ZINC05416978