MMsINC Database Search


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MMsINC code: MMs02064194

Type: Neutral
Formula: C₁₉H₁₄O₄

SMILES:

O1c2c(cc(OCC)cc2)C(=CC1=O)c1oc2c(c1)cccc2

InChI:

InChI=1/C19H14O4/c1-2-21-13-7-8-17-14(10-13)15(11-19(20)23-17)18-9-12-5-3-4-6-16(12)22-18/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8291 kcal/mol

Physical Properties
Molecular Weight: 306.317 g/mol	logS: -6.52433	SlogP: 3.99949	Reactive groups: 0

Topological Properties
Globularity: 0.0566663	Sterimol/B1: 1.969	Sterimol/B2: 3.31434	Sterimol/B3: 4.01783
Sterimol/B4: 10.5271	Sterimol/L: 14.5041

Surface and Volume Properties
Accessible surface: 550.394	Positive charged surface: 315.804	Negative charged surface: 229.335	Volume: 286
Hydrophobic surface: 444.857	Hydrophilic surface: 105.537

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.