MMsINC Database Search


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MMsINC code: MMs01792739

Type: Neutral
Formula: C₁₈H₁₀O₆

SMILES:

O1c2c(C=C(C3=CC(Oc4c3ccc(O)c4O)=O)C1=O)cccc2

InChI:

InChI=1/C18H10O6/c19-13-6-5-10-11(8-15(20)24-17(10)16(13)21)12-7-9-3-1-2-4-14(9)23-18(12)22/h1-8,19,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.365 kcal/mol

Physical Properties
Molecular Weight: 322.272 g/mol	logS: -5.24674	SlogP: 2.4028	Reactive groups: 0

Topological Properties
Globularity: 0.0706617	Sterimol/B1: 2.49779	Sterimol/B2: 4.60078	Sterimol/B3: 4.77106
Sterimol/B4: 5.79089	Sterimol/L: 15.1878

Surface and Volume Properties
Accessible surface: 518.356	Positive charged surface: 276.766	Negative charged surface: 241.59	Volume: 275
Hydrophobic surface: 311.341	Hydrophilic surface: 207.015

Pharmacophoric Properties
Hydrogen bond donors: 2	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.