MMsINC Database Search


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MMsINC code: MMs02188041

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O1C\C(=C\c2cc(O)c(OC)cc2)\C(=O)c2c1cc(OC)cc2

InChI:

InChI=1/C18H16O5/c1-21-13-4-5-14-17(9-13)23-10-12(18(14)20)7-11-3-6-16(22-2)15(19)8-11/h3-9,19H,10H2,1-2H3/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.848 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -3.91113	SlogP: 3.0681	Reactive groups: 1

Topological Properties
Globularity: 0.0423601	Sterimol/B1: 2.66788	Sterimol/B2: 3.22439	Sterimol/B3: 4.32454
Sterimol/B4: 5.18317	Sterimol/L: 18.7041

Surface and Volume Properties
Accessible surface: 546.381	Positive charged surface: 374.352	Negative charged surface: 172.029	Volume: 288.25
Hydrophobic surface: 423.628	Hydrophilic surface: 122.753

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.