MMsINC Database Search


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MMsINC code: MMs00763956

Type: Neutral
Formula: C₁₃H₈O₄

SMILES:

O1c2c(cc(O)cc2)C(=O)c2cc(O)ccc12

InChI:

InChI=1/C13H8O4/c14-7-1-3-11-9(5-7)13(16)10-6-8(15)2-4-12(10)17-11/h1-6,14-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6899 kcal/mol

Physical Properties
Molecular Weight: 228.203 g/mol	logS: -3.28274	SlogP: 2.4345	Reactive groups: 0

Topological Properties
Globularity: 0.0148508	Sterimol/B1: 2.30795	Sterimol/B2: 2.51549	Sterimol/B3: 3.21051
Sterimol/B4: 5.18925	Sterimol/L: 13.2235

Surface and Volume Properties
Accessible surface: 411.765	Positive charged surface: 233.249	Negative charged surface: 178.516	Volume: 199.5
Hydrophobic surface: 271.348	Hydrophilic surface: 140.417

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.