MMsINC Database Search


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MMsINC code: MMs02659207

Type: Neutral
Formula: C₁₂H₈O₅

SMILES:

O(C(=O)C)c1c2c(C(=O)C=CC2=O)c(O)cc1

InChI:

InChI=1/C12H8O5/c1-6(13)17-10-5-4-8(15)11-7(14)2-3-9(16)12(10)11/h2-5,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4384 kcal/mol

Physical Properties
Molecular Weight: 232.191 g/mol	logS: -2.64093	SlogP: 1.2527	Reactive groups: 1

Topological Properties
Globularity: 0.048107	Sterimol/B1: 2.89658	Sterimol/B2: 3.00773	Sterimol/B3: 4.96421
Sterimol/B4: 5.18329	Sterimol/L: 11.763

Surface and Volume Properties
Accessible surface: 405.155	Positive charged surface: 217.348	Negative charged surface: 187.807	Volume: 198
Hydrophobic surface: 258.576	Hydrophilic surface: 146.579

Pharmacophoric Properties
Hydrogen bond donors: 1	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.