MMsINC Database Search


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MMsINC code: MMs00015644

Type: Neutral
Formula: C₁₅H₁₀O₈

SMILES:

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

InChI:

InChI=1/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.122 kcal/mol

Physical Properties
Molecular Weight: 318.237 g/mol	logS: -2.41282	SlogP: 1.7165	Reactive groups: 1

Topological Properties
Globularity: 0.0537001	Sterimol/B1: 2.60631	Sterimol/B2: 3.92594	Sterimol/B3: 4.27422
Sterimol/B4: 5.02179	Sterimol/L: 14.8483

Surface and Volume Properties
Accessible surface: 504.087	Positive charged surface: 316.003	Negative charged surface: 188.084	Volume: 255.375
Hydrophobic surface: 195.742	Hydrophilic surface: 308.345

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.