MMsINC Database Search


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MMsINC code: MMs02553235

Type: Neutral
Formula: C₁₂H₈O₃

SMILES:

o1c(ccc1C=O)-c1ccc(cc1)C=O

InChI:

InChI=1/C12H8O3/c13-7-9-1-3-10(4-2-9)12-6-5-11(8-14)15-12/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.489 kcal/mol

Physical Properties
Molecular Weight: 200.193 g/mol	logS: -3.54385	SlogP: 2.5716	Reactive groups: 1

Topological Properties
Globularity: 2.23895e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09845	Sterimol/B3: 2.71487
Sterimol/B4: 5.19327	Sterimol/L: 13.9032

Surface and Volume Properties
Accessible surface: 401.51	Positive charged surface: 223.329	Negative charged surface: 178.181	Volume: 188.75
Hydrophobic surface: 265.38	Hydrophilic surface: 136.13

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.