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IBS-ZINC02130661

 MMsINC code: MMs01792757
Type: Neutral
Formula: C19H20O4
SMILES:   O1c2cc(OC)c3C4=C(CCCC4)C(Oc3c2C=CC1(C)C)=O
InChI:   InChI=1/C19H20O4/c1-19(2)9-8-13-14(23-19)10-15(21-3)16-11-6-4-5-7-12(11)18(20)22-17(13)16/h8-10H,4-7H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.365 g/mol  logS: -5.43015  SlogP: 4.126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521397  Sterimol/B1: 1.969  Sterimol/B2: 4.57845  Sterimol/B3: 5.36488
  Sterimol/B4: 6.01239  Sterimol/L: 15.1709 
 
 Surface and Volume Properties
  Accessible surface: 529.286  Positive charged surface: 388.146  Negative charged surface: 141.14  Volume: 296.5
  Hydrophobic surface: 423.476  Hydrophilic surface: 105.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.