MMsINC Database Search


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MMsINC code: MMs03801302

Type: Neutral
Formula: C₁₃H₈O₅

SMILES:

O1c2c(cccc2O)C(O)=C2C1=CC(=O)C=C2O

InChI:

InChI=1/C13H8O5/c14-6-4-9(16)11-10(5-6)18-13-7(12(11)17)2-1-3-8(13)15/h1-5,15-17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5492 kcal/mol

Physical Properties
Molecular Weight: 244.202 g/mol	logS: -2.93687	SlogP: 1.9622	Reactive groups: 1

Topological Properties
Globularity: 0.00302945	Sterimol/B1: 2.15581	Sterimol/B2: 2.16868	Sterimol/B3: 3.49973
Sterimol/B4: 5.40519	Sterimol/L: 12.3202

Surface and Volume Properties
Accessible surface: 411.859	Positive charged surface: 230.681	Negative charged surface: 175.642	Volume: 204.625
Hydrophobic surface: 244.392	Hydrophilic surface: 167.467

Pharmacophoric Properties
Hydrogen bond donors: 4	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.