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IBS-ZINC04085665

 MMsINC code: MMs01879696
Type: Neutral
Formula: C20H23NO5
SMILES:   O1c2c(cc3c(occ3C)c2C)C(C)=C(CCC(=O)NCCCO)C1=O
InChI:   InChI=1/C20H23NO5/c1-11-10-25-18-13(3)19-16(9-15(11)18)12(2)14(20(24)26-19)5-6-17(23)21-7-4-8-22/h9-10,22H,4-8H2,1-3H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.406 g/mol  logS: -4.8129  SlogP: 3.02094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385048  Sterimol/B1: 1.969  Sterimol/B2: 3.05537  Sterimol/B3: 4.00568
  Sterimol/B4: 8.11954  Sterimol/L: 20.6391 
 
 Surface and Volume Properties
  Accessible surface: 647.999  Positive charged surface: 421.876  Negative charged surface: 220.317  Volume: 342.375
  Hydrophobic surface: 491.517  Hydrophilic surface: 156.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.