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AURORAFEINCHEMIE-ZINC01759116

 MMsINC code: MMs00448958
Type: Neutral
Formula: C15H25NO
SMILES:   OC(C(N(CCCCC)C)C)c1ccccc1
InChI:   InChI=1/C15H25NO/c1-4-5-9-12-16(3)13(2)15(17)14-10-7-6-8-11-14/h6-8,10-11,13,15,17H,4-5,9,12H2,1-3H3/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.371 g/mol  logS: -2.94042  SlogP: 3.326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692787  Sterimol/B1: 2.81983  Sterimol/B2: 3.60387  Sterimol/B3: 4.57058
  Sterimol/B4: 4.63193  Sterimol/L: 17.0552 
 
 Surface and Volume Properties
  Accessible surface: 507.381  Positive charged surface: 360.963  Negative charged surface: 146.417  Volume: 268.875
  Hydrophobic surface: 432.184  Hydrophilic surface: 75.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00448959
AURORAFEINCHEMIE-ZINC01759116