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CHEMBRIDGE-ZINC04845052

 MMsINC code: MMs00801351
Type: Neutral
Formula: C18H29NO3
SMILES:   O(CCCCNCCCOC)c1ccc(OC)cc1CC=C
InChI:   InChI=1/C18H29NO3/c1-4-8-16-15-17(21-3)9-10-18(16)22-14-6-5-11-19-12-7-13-20-2/h4,9-10,15,19H,1,5-8,11-14H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.434 g/mol  logS: -3.15869  SlogP: 3.20877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166828  Sterimol/B1: 2.96776  Sterimol/B2: 3.09764  Sterimol/B3: 4.87737
  Sterimol/B4: 6.35475  Sterimol/L: 22.0336 
 
 Surface and Volume Properties
  Accessible surface: 671.433  Positive charged surface: 543.82  Negative charged surface: 127.613  Volume: 336.75
  Hydrophobic surface: 583.666  Hydrophilic surface: 87.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00801352
CHEMBRIDGE-ZINC04845052