MMsINC Database Search


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MMsINC code: MMs02855654

Type: Neutral
Formula: C₁₃H₈O₃

SMILES:

O1c2c(Oc3c(cccc3)C1=O)cccc2

InChI:

InChI=1/C13H8O3/c14-13-9-5-1-2-6-10(9)15-11-7-3-4-8-12(11)16-13/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3776 kcal/mol

Physical Properties
Molecular Weight: 212.204 g/mol	logS: -3.63615	SlogP: 3.0115	Reactive groups: 0

Topological Properties
Globularity: 0.0534248	Sterimol/B1: 2.15976	Sterimol/B2: 3.84183	Sterimol/B3: 4.14278
Sterimol/B4: 4.31526	Sterimol/L: 12.2934

Surface and Volume Properties
Accessible surface: 396.176	Positive charged surface: 198.099	Negative charged surface: 198.077	Volume: 193.375
Hydrophobic surface: 340.905	Hydrophilic surface: 55.271

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.