MMsINC Database Search


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MMsINC code: MMs01744175

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

O1c2c(ccc(O)c2C)C(=O)C(c2cc3OCCOc3cc2)=C1C

InChI:

InChI=1/C19H16O5/c1-10-14(20)5-4-13-18(21)17(11(2)24-19(10)13)12-3-6-15-16(9-12)23-8-7-22-15/h3-6,9,20H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0726 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -4.61356	SlogP: 3.47812	Reactive groups: 1

Topological Properties
Globularity: 0.0464029	Sterimol/B1: 2.50105	Sterimol/B2: 3.14543	Sterimol/B3: 4.43466
Sterimol/B4: 6.1308	Sterimol/L: 16.9651

Surface and Volume Properties
Accessible surface: 548.845	Positive charged surface: 360.455	Negative charged surface: 188.39	Volume: 297.375
Hydrophobic surface: 452.737	Hydrophilic surface: 96.108

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.