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PUBCHEM-ZINC01998653

 MMsINC code: MMs02841054
Type: Neutral
Formula: C18H31NO
SMILES:   OC(C(N(CCCC)CCCC)CC)c1ccccc1
InChI:   InChI=1/C18H31NO/c1-4-7-14-19(15-8-5-2)17(6-3)18(20)16-12-10-9-11-13-16/h9-13,17-18,20H,4-8,14-15H2,1-3H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.452 g/mol  logS: -3.67117  SlogP: 4.4963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.394051  Sterimol/B1: 2.46382  Sterimol/B2: 4.73655  Sterimol/B3: 6.60845
  Sterimol/B4: 6.78343  Sterimol/L: 13.3141 
 
 Surface and Volume Properties
  Accessible surface: 538.931  Positive charged surface: 379.112  Negative charged surface: 159.818  Volume: 311.875
  Hydrophobic surface: 448.286  Hydrophilic surface: 90.645
 
 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


MMs02841055
PUBCHEM-ZINC01998653