MMsINC Database Search


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MMsINC code: MMs02499405

Type: Neutral
Formula: C₁₉H₁₄O₆

SMILES:

O1CC=2Oc3c(cc4OCOc4c3)C(C=2C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C19H14O6/c1-21-11-4-2-10(3-5-11)17-12-6-14-15(24-9-23-14)7-13(12)25-16-8-22-19(20)18(16)17/h2-7,17H,8-9H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4153 kcal/mol

Physical Properties
Molecular Weight: 338.315 g/mol	logS: -4.72525	SlogP: 2.7591	Reactive groups: 0

Topological Properties
Globularity: 0.209171	Sterimol/B1: 2.22042	Sterimol/B2: 3.08383	Sterimol/B3: 5.68966
Sterimol/B4: 8.4916	Sterimol/L: 13.9936

Surface and Volume Properties
Accessible surface: 543.864	Positive charged surface: 364.738	Negative charged surface: 179.127	Volume: 295
Hydrophobic surface: 396.745	Hydrophilic surface: 147.119

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.