MMsINC Database Search


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MMsINC code: MMs03080947

Type: Neutral
Formula: C₁₅H₁₀O₄

SMILES:

O1C=2C(=C(O)C=C1c1ccccc1)C(O)=CC(=O)C=2

InChI:

InChI=1/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,17-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0256 kcal/mol

Physical Properties
Molecular Weight: 254.241 g/mol	logS: -3.84067	SlogP: 2.7783	Reactive groups: 1

Topological Properties
Globularity: 1.23658e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09965	Sterimol/B3: 4.33879
Sterimol/B4: 5.19021	Sterimol/L: 14.254

Surface and Volume Properties
Accessible surface: 454.816	Positive charged surface: 238.745	Negative charged surface: 210.535	Volume: 229.5
Hydrophobic surface: 326.243	Hydrophilic surface: 128.573

Pharmacophoric Properties
Hydrogen bond donors: 3	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.