MMsINC Database Search


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MMsINC code: MMs00124902

Type: Neutral
Formula: C₁₂H₁₀O₄

SMILES:

O1c2c(cc(OC(=O)C)cc2)C(=CC1=O)C

InChI:

InChI=1/C12H10O4/c1-7-5-12(14)16-11-4-3-9(6-10(7)11)15-8(2)13/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.498 kcal/mol

Physical Properties
Molecular Weight: 218.208 g/mol	logS: -3.45492	SlogP: 1.9342	Reactive groups: 0

Topological Properties
Globularity: 0.0327929	Sterimol/B1: 2.08937	Sterimol/B2: 2.46099	Sterimol/B3: 3.34065
Sterimol/B4: 7.35978	Sterimol/L: 13.3198

Surface and Volume Properties
Accessible surface: 417.956	Positive charged surface: 227.046	Negative charged surface: 190.91	Volume: 196.125
Hydrophobic surface: 309.675	Hydrophilic surface: 108.281

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.