MMsINC Database Search


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MMsINC code: MMs00834904

Type: Neutral
Formula: C₁₉H₁₆O₆

SMILES:

O1c2c(cccc2)C(O)=C(C(=O)COc2ccc(OCC)cc2)C1=O

InChI:

InChI=1/C19H16O6/c1-2-23-12-7-9-13(10-8-12)24-11-15(20)17-18(21)14-5-3-4-6-16(14)25-19(17)22/h3-10,21H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6303 kcal/mol

Physical Properties
Molecular Weight: 340.331 g/mol	logS: -5.00833	SlogP: 2.9215	Reactive groups: 1

Topological Properties
Globularity: 0.00549003	Sterimol/B1: 2.38028	Sterimol/B2: 2.50405	Sterimol/B3: 3.25963
Sterimol/B4: 6.32161	Sterimol/L: 19.7564

Surface and Volume Properties
Accessible surface: 591.998	Positive charged surface: 352.965	Negative charged surface: 239.033	Volume: 309
Hydrophobic surface: 444.931	Hydrophilic surface: 147.067

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.