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CHEMBRIDGE-ZINC04845525

 MMsINC code: MMs00801956
Type: Neutral
Formula: C18H29NO4
SMILES:   O(CCOCCNCCCOC)c1ccc(OC)cc1CC=C
InChI:   InChI=1/C18H29NO4/c1-4-6-16-15-17(21-3)7-8-18(16)23-14-13-22-12-10-19-9-5-11-20-2/h4,7-8,15,19H,1,5-6,9-14H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.433 g/mol  logS: -2.89779  SlogP: 2.44517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116393  Sterimol/B1: 3.02579  Sterimol/B2: 4.18357  Sterimol/B3: 5.63685
  Sterimol/B4: 7.98252  Sterimol/L: 18.6912 
 
 Surface and Volume Properties
  Accessible surface: 689.018  Positive charged surface: 571.467  Negative charged surface: 117.551  Volume: 346
  Hydrophobic surface: 603.148  Hydrophilic surface: 85.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00801957
CHEMBRIDGE-ZINC04845525