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ASINEX-ZINC00304157

 MMsINC code: MMs00114620
Type: Neutral
Formula: C18H25NO4
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)N1CCCCCC1
InChI:   InChI=1/C18H25NO4/c1-21-15-12-14(13-16(22-2)18(15)23-3)8-9-17(20)19-10-6-4-5-7-11-19/h8-9,12-13H,4-7,10-11H2,1-3H3/b9-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.401 g/mol  logS: -3.0379  SlogP: 3.1282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481009  Sterimol/B1: 1.969  Sterimol/B2: 2.976  Sterimol/B3: 4.15248
  Sterimol/B4: 8.91981  Sterimol/L: 16.3032 
 
 Surface and Volume Properties
  Accessible surface: 587.929  Positive charged surface: 472.27  Negative charged surface: 115.659  Volume: 322.75
  Hydrophobic surface: 534.444  Hydrophilic surface: 53.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.