MMsINC Database Search


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MMsINC code: MMs03537764

Type: Neutral
Formula: C₁₅H₁₀O₇

SMILES:

O1C=2C(=C(O)C(O)=C1c1c(O)cccc1O)C(O)=CC(=O)C=2

InChI:

InChI=1/C15H10O7/c16-6-4-9(19)12-10(5-6)22-15(14(21)13(12)20)11-7(17)2-1-3-8(11)18/h1-5,17-21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.403 kcal/mol

Physical Properties
Molecular Weight: 302.238 g/mol	logS: -2.79085	SlogP: 2.0752	Reactive groups: 1

Topological Properties
Globularity: 0.104119	Sterimol/B1: 3.72876	Sterimol/B2: 4.13909	Sterimol/B3: 4.23326
Sterimol/B4: 4.94201	Sterimol/L: 14.2581

Surface and Volume Properties
Accessible surface: 483.047	Positive charged surface: 276.906	Negative charged surface: 200.881	Volume: 248.625
Hydrophobic surface: 246.598	Hydrophilic surface: 236.449

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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.