MMsINC Database Search


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MMsINC code: MMs03219301

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

O1c2c(cccc2)C(O)=C(C(C(O)C(=O)C)c2ccccc2)C1=O

InChI:

InChI=1/C19H16O5/c1-11(20)17(21)15(12-7-3-2-4-8-12)16-18(22)13-9-5-6-10-14(13)24-19(16)23/h2-10,15,17,21-22H,1H3/t15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.544 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -4.29477	SlogP: 2.6084	Reactive groups: 0

Topological Properties
Globularity: 0.21022	Sterimol/B1: 2.38093	Sterimol/B2: 4.00764	Sterimol/B3: 5.79126
Sterimol/B4: 6.02139	Sterimol/L: 13.748

Surface and Volume Properties
Accessible surface: 515.788	Positive charged surface: 275.057	Negative charged surface: 240.731	Volume: 294.375
Hydrophobic surface: 370.795	Hydrophilic surface: 144.993

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.