MMsINC Database Search


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MMsINC code: MMs02368693

Type: Neutral
Formula: C₁₉H₁₈O₆

SMILES:

O1c2c(cc(OC)c(OC)c2)C(=O)C=C1c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H18O6/c1-21-14-6-5-11(7-17(14)22-2)15-9-13(20)12-8-18(23-3)19(24-4)10-16(12)25-15/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.679 kcal/mol

Physical Properties
Molecular Weight: 342.347 g/mol	logS: -4.75001	SlogP: 3.3372	Reactive groups: 1

Topological Properties
Globularity: 0.00820962	Sterimol/B1: 2.37847	Sterimol/B2: 2.38531	Sterimol/B3: 4.27096
Sterimol/B4: 6.75462	Sterimol/L: 18.2745

Surface and Volume Properties
Accessible surface: 599.854	Positive charged surface: 454.321	Negative charged surface: 145.533	Volume: 317.25
Hydrophobic surface: 522.397	Hydrophilic surface: 77.457

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.