MMsINC Database Search


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MMsINC code: MMs02926449

Type: Neutral
Formula: C₁₆H₁₂O₅

SMILES:

O1C(c2c(cccc2)C1=O)c1cc(C(=O)C)c(O)cc1O

InChI:

InChI=1/C16H12O5/c1-8(17)11-6-12(14(19)7-13(11)18)15-9-4-2-3-5-10(9)16(20)21-15/h2-7,15,18-19H,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1413 kcal/mol

Physical Properties
Molecular Weight: 284.267 g/mol	logS: -3.24528	SlogP: 2.6557	Reactive groups: 0

Topological Properties
Globularity: 0.139302	Sterimol/B1: 2.23077	Sterimol/B2: 2.93659	Sterimol/B3: 4.28836
Sterimol/B4: 7.37166	Sterimol/L: 12.5477

Surface and Volume Properties
Accessible surface: 478.55	Positive charged surface: 252.142	Negative charged surface: 226.408	Volume: 253.875
Hydrophobic surface: 303.609	Hydrophilic surface: 174.941

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.