MMsINC Database Search


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MMsINC code: MMs00606316

Type: Neutral
Formula: C₁₃H₈O₅

SMILES:

O1c2c(C=CC1=O)cc1c(occ1)c2OC(=O)C

InChI:

InChI=1/C13H8O5/c1-7(14)17-13-11-9(4-5-16-11)6-8-2-3-10(15)18-12(8)13/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9767 kcal/mol

Physical Properties
Molecular Weight: 244.202 g/mol	logS: -4.56985	SlogP: 2.2903	Reactive groups: 0

Topological Properties
Globularity: 0.0369005	Sterimol/B1: 2.64158	Sterimol/B2: 3.10254	Sterimol/B3: 3.96318
Sterimol/B4: 7.7304	Sterimol/L: 11.4025

Surface and Volume Properties
Accessible surface: 431.142	Positive charged surface: 210.46	Negative charged surface: 215.307	Volume: 209.75
Hydrophobic surface: 321.71	Hydrophilic surface: 109.432

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.