MMsINC Database Search


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MMsINC code: MMs01973636

Type: Neutral
Formula: C₁₃H₈O₄

SMILES:

O1c2c(-c3c(cccc3)C1=O)c(O)cc(O)c2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5864 kcal/mol

Physical Properties
Molecular Weight: 228.203 g/mol	logS: -3.96766	SlogP: 2.2974	Reactive groups: 0

Topological Properties
Globularity: 0.0159871	Sterimol/B1: 2.21679	Sterimol/B2: 2.65742	Sterimol/B3: 2.91479
Sterimol/B4: 6.34368	Sterimol/L: 12.7072

Surface and Volume Properties
Accessible surface: 401.214	Positive charged surface: 212.607	Negative charged surface: 178.196	Volume: 197.625
Hydrophobic surface: 252.018	Hydrophilic surface: 149.196

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.