MMsINC Database Search


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MMsINC code: MMs00594300

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

O1c2c(ccc(OC(=O)C)c2C)C(=O)C(c2ccccc2)=C1C

InChI:

InChI=1/C19H16O4/c1-11-16(23-13(3)20)10-9-15-18(21)17(12(2)22-19(11)15)14-7-5-4-6-8-14/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5941 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -5.07943	SlogP: 3.92662	Reactive groups: 1

Topological Properties
Globularity: 0.0468645	Sterimol/B1: 2.48897	Sterimol/B2: 2.92825	Sterimol/B3: 4.30173
Sterimol/B4: 6.43888	Sterimol/L: 17.2592

Surface and Volume Properties
Accessible surface: 549.327	Positive charged surface: 315.025	Negative charged surface: 234.302	Volume: 295.125
Hydrophobic surface: 479.779	Hydrophilic surface: 69.548

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.