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ENAMINE-ZINC02639789

 MMsINC code: MMs01268336
Type: Neutral
Formula: C18H27NO4
SMILES:   O(C)c1c(OC)cc(cc1OC)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C18H27NO4/c1-12-7-5-6-8-14(12)19-17(20)11-13-9-15(21-2)18(23-4)16(10-13)22-3/h9-10,12,14H,5-8,11H2,1-4H3,(H,19,20)/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.417 g/mol  logS: -3.41653  SlogP: 2.94977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501485  Sterimol/B1: 3.24327  Sterimol/B2: 3.43662  Sterimol/B3: 3.60392
  Sterimol/B4: 8.40586  Sterimol/L: 16.4149 
 
 Surface and Volume Properties
  Accessible surface: 607.845  Positive charged surface: 507.705  Negative charged surface: 100.14  Volume: 328.75
  Hydrophobic surface: 546.124  Hydrophilic surface: 61.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.