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PUBCHEM-ZINC01996580

 MMsINC code: MMs02839549
Type: Neutral
Formula: C17H27NO2
SMILES:   O(C(CN(C)C)c1ccccc1)C(=O)CCCCCC
InChI:   InChI=1/C17H27NO2/c1-4-5-6-10-13-17(19)20-16(14-18(2)3)15-11-8-7-9-12-15/h7-9,11-12,16H,4-6,10,13-14H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.408 g/mol  logS: -3.93451  SlogP: 3.8984  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0670839  Sterimol/B1: 3.12777  Sterimol/B2: 4.23017  Sterimol/B3: 4.413
  Sterimol/B4: 5.90401  Sterimol/L: 17.9011 
 
 Surface and Volume Properties
  Accessible surface: 594.988  Positive charged surface: 459.275  Negative charged surface: 135.714  Volume: 308.25
  Hydrophobic surface: 554.892  Hydrophilic surface: 40.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02839550
PUBCHEM-ZINC01996580