MMsINC Database Search


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MMsINC code: MMs00016296

Type: Neutral
Formula: C₁₅H₁₀O₇

SMILES:

O1c2c(C(=O)C(O)=C1c1ccc(O)cc1O)c(O)cc(O)c2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7676 kcal/mol

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

Topological Properties
Globularity: 0.0525803	Sterimol/B1: 2.10092	Sterimol/B2: 4.12799	Sterimol/B3: 4.59329
Sterimol/B4: 4.86052	Sterimol/L: 14.8518

Surface and Volume Properties
Accessible surface: 482.472	Positive charged surface: 299.002	Negative charged surface: 183.47	Volume: 247.375
Hydrophobic surface: 223.417	Hydrophilic surface: 259.055

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.