MMsINC Database Search


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MMsINC code: MMs01957911

Type: Neutral
Formula: C₁₉H₁₈O₆

SMILES:

O\1c2c(C(=O)/C/1=C\c1ccc(OC)c(OC)c1OC)c(cc(O)c2)C

InChI:

InChI=1/C19H18O6/c1-10-7-12(20)9-14-16(10)17(21)15(25-14)8-11-5-6-13(22-2)19(24-4)18(11)23-3/h5-9,20H,1-4H3/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.728 kcal/mol

Physical Properties
Molecular Weight: 342.347 g/mol	logS: -4.8116	SlogP: 3.34262	Reactive groups: 1

Topological Properties
Globularity: 0.0284095	Sterimol/B1: 2.72404	Sterimol/B2: 3.63553	Sterimol/B3: 3.87678
Sterimol/B4: 7.04089	Sterimol/L: 16.1863

Surface and Volume Properties
Accessible surface: 598.832	Positive charged surface: 441.977	Negative charged surface: 156.855	Volume: 318.625
Hydrophobic surface: 493.391	Hydrophilic surface: 105.441

Pharmacophoric Properties
Hydrogen bond donors: 1	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.