MMsINC Database Search


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MMsINC code: MMs02091764

Type: Neutral
Formula: C₁₅H₁₀O₇

SMILES:

O1c2c(ccc(O)c2)C(=O)C(O)=C1c1cc(O)c(O)c(O)c1

InChI:

InChI=1/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6519 kcal/mol

Physical Properties
Molecular Weight: 302.238 g/mol	logS: -2.77477	SlogP: 2.0109	Reactive groups: 1

Topological Properties
Globularity: 0.0555889	Sterimol/B1: 3.29996	Sterimol/B2: 3.55397	Sterimol/B3: 4.36364
Sterimol/B4: 4.86766	Sterimol/L: 14.7922

Surface and Volume Properties
Accessible surface: 494.384	Positive charged surface: 296.846	Negative charged surface: 197.539	Volume: 247.875
Hydrophobic surface: 225.729	Hydrophilic surface: 268.655

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.