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NCID-ZINC01731828

 MMsINC code: MMs02354585
Type: Neutral
Formula: C18H31NO2
SMILES:   O(CC(O)CNC(CCCCCC)C)c1cc(ccc1)C
InChI:   InChI=1/C18H31NO2/c1-4-5-6-7-10-16(3)19-13-17(20)14-21-18-11-8-9-15(2)12-18/h8-9,11-12,16-17,19-20H,4-7,10,13-14H2,1-3H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.451 g/mol  logS: -4.39065  SlogP: 3.68322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379264  Sterimol/B1: 2.16459  Sterimol/B2: 3.71181  Sterimol/B3: 3.94877
  Sterimol/B4: 9.15768  Sterimol/L: 20.0362 
 
 Surface and Volume Properties
  Accessible surface: 646.704  Positive charged surface: 469.078  Negative charged surface: 177.625  Volume: 329
  Hydrophobic surface: 551.901  Hydrophilic surface: 94.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02354586
NCID-ZINC01731828