MMsINC Database Search


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MMsINC code: MMs01628449

Type: Neutral
Formula: C₁₉H₁₈O₆

SMILES:

O(C)c1ccc(OC)cc1\C=C\C(Oc1cc(ccc1)C(OC)=O)=O

InChI:

InChI=1/C19H18O6/c1-22-15-8-9-17(23-2)13(11-15)7-10-18(20)25-16-6-4-5-14(12-16)19(21)24-3/h4-12H,1-3H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.75 kcal/mol

Physical Properties
Molecular Weight: 342.347 g/mol	logS: -4.48725	SlogP: 3.1092	Reactive groups: 0

Topological Properties
Globularity: 0.0617614	Sterimol/B1: 2.54768	Sterimol/B2: 4.39809	Sterimol/B3: 4.54937
Sterimol/B4: 8.96085	Sterimol/L: 19.2167

Surface and Volume Properties
Accessible surface: 636.255	Positive charged surface: 435.232	Negative charged surface: 201.023	Volume: 323.75
Hydrophobic surface: 542.447	Hydrophilic surface: 93.808

Pharmacophoric Properties
Hydrogen bond donors: 0	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.