MMsINC Database Search


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MMsINC code: MMs00626519

Type: Neutral
Formula: C₁₉H₁₄O₄

SMILES:

o1c(ccc1C=O)-c1ccc(cc1)C(OCc1ccccc1)=O

InChI:

InChI=1/C19H14O4/c20-12-17-10-11-18(23-17)15-6-8-16(9-7-15)19(21)22-13-14-4-2-1-3-5-14/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8941 kcal/mol

Physical Properties
Molecular Weight: 306.317 g/mol	logS: -5.68737	SlogP: 4.3825	Reactive groups: 1

Topological Properties
Globularity: 0.0302732	Sterimol/B1: 2.48699	Sterimol/B2: 3.61718	Sterimol/B3: 3.61825
Sterimol/B4: 6.29146	Sterimol/L: 18.7105

Surface and Volume Properties
Accessible surface: 579.193	Positive charged surface: 318.415	Negative charged surface: 260.778	Volume: 293.375
Hydrophobic surface: 462.808	Hydrophilic surface: 116.385

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.