MMsINC Database Search


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MMsINC code: MMs03363411

Type: Neutral
Formula: C₁₅H₁₀O₄

SMILES:

O1C=C(Oc2ccccc2)C(O)=C2C1=CC(=O)C=C2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4489 kcal/mol

Physical Properties
Molecular Weight: 254.241 g/mol	logS: -3.91863	SlogP: 2.7719	Reactive groups: 1

Topological Properties
Globularity: 0.0884688	Sterimol/B1: 2.7192	Sterimol/B2: 2.81927	Sterimol/B3: 4.18633
Sterimol/B4: 5.56354	Sterimol/L: 14.6925

Surface and Volume Properties
Accessible surface: 453.042	Positive charged surface: 221.855	Negative charged surface: 226.763	Volume: 228.625
Hydrophobic surface: 374.353	Hydrophilic surface: 78.689

Pharmacophoric Properties
Hydrogen bond donors: 2	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.