MMsINC Database Search


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MMsINC code: MMs02364595

Type: Neutral
Formula: C₁₉H₁₄O₄

SMILES:

O1\C(\C=C(c2ccccc2)C1=O)=C(/C(OC)=O)\c1ccccc1

InChI:

InChI=1/C19H14O4/c1-22-19(21)17(14-10-6-3-7-11-14)16-12-15(18(20)23-16)13-8-4-2-5-9-13/h2-12H,1H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5467 kcal/mol

Physical Properties
Molecular Weight: 306.317 g/mol	logS: -5.5081	SlogP: 3.2111	Reactive groups: 0

Topological Properties
Globularity: 0.0752578	Sterimol/B1: 1.969	Sterimol/B2: 3.4134	Sterimol/B3: 3.52937
Sterimol/B4: 8.56876	Sterimol/L: 16.1356

Surface and Volume Properties
Accessible surface: 564.506	Positive charged surface: 338.005	Negative charged surface: 226.501	Volume: 293.625
Hydrophobic surface: 481.144	Hydrophilic surface: 83.362

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.