MMsINC Database Search


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MMsINC code: MMs02392563

Type: Neutral
Formula: C₁₉H₁₄O₆

SMILES:

O1c2cc(OC(=O)C)ccc2C=C(c2ccc(OC(=O)C)cc2)C1=O

InChI:

InChI=1/C19H14O6/c1-11(20)23-15-6-3-13(4-7-15)17-9-14-5-8-16(24-12(2)21)10-18(14)25-19(17)22/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.561 kcal/mol

Physical Properties
Molecular Weight: 338.315 g/mol	logS: -5.25553	SlogP: 2.9968	Reactive groups: 0

Topological Properties
Globularity: 0.0293765	Sterimol/B1: 2.79145	Sterimol/B2: 3.76967	Sterimol/B3: 3.85539
Sterimol/B4: 4.12129	Sterimol/L: 20.2698

Surface and Volume Properties
Accessible surface: 600.147	Positive charged surface: 324.195	Negative charged surface: 275.952	Volume: 302.875
Hydrophobic surface: 455.509	Hydrophilic surface: 144.638

Pharmacophoric Properties
Hydrogen bond donors: 0	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.