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PUBCHEM-ZINC05551732

 MMsINC code: MMs03304875
Type: Neutral
Formula: C18H31NO
SMILES:   OC(CCCN(CCCC)CCCC)c1ccccc1
InChI:   InChI=1/C18H31NO/c1-3-5-14-19(15-6-4-2)16-10-13-18(20)17-11-8-7-9-12-17/h7-9,11-12,18,20H,3-6,10,13-16H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.452 g/mol  logS: -3.54573  SlogP: 4.4979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052349  Sterimol/B1: 2.51501  Sterimol/B2: 3.4466  Sterimol/B3: 3.74179
  Sterimol/B4: 10.3617  Sterimol/L: 16.8144 
 
 Surface and Volume Properties
  Accessible surface: 619.778  Positive charged surface: 449.137  Negative charged surface: 170.641  Volume: 322.875
  Hydrophobic surface: 537.545  Hydrophilic surface: 82.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03304876
PUBCHEM-ZINC05551732