MMsINC Database Search


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MMsINC code: MMs01502950

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

o1cc(c2c1cc(OC)cc2)CC(Oc1ccc(cc1)C(=O)C)=O

InChI:

InChI=1/C19H16O5/c1-12(20)13-3-5-15(6-4-13)24-19(21)9-14-11-23-18-10-16(22-2)7-8-17(14)18/h3-8,10-11H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3253 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -5.36839	SlogP: 3.79207	Reactive groups: 0

Topological Properties
Globularity: 0.0620345	Sterimol/B1: 2.7553	Sterimol/B2: 3.17857	Sterimol/B3: 4.18938
Sterimol/B4: 7.51713	Sterimol/L: 17.2953

Surface and Volume Properties
Accessible surface: 587.404	Positive charged surface: 353.727	Negative charged surface: 230.227	Volume: 305.375
Hydrophobic surface: 497.158	Hydrophilic surface: 90.246

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.