MMsINC Database Search


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MMsINC code: MMs02420814

Type: Neutral
Formula: C₁₄H₈O₆

SMILES:

Oc1c2c(ccc1O)C(=O)c1c(ccc(O)c1O)C2=O

InChI:

InChI=1/C14H8O6/c15-7-3-1-5-9(13(7)19)12(18)6-2-4-8(16)14(20)10(6)11(5)17/h1-4,15-16,19-20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5515 kcal/mol

Physical Properties
Molecular Weight: 272.212 g/mol	logS: -2.4372	SlogP: 1.2844	Reactive groups: 0

Topological Properties
Globularity: 0.0195557	Sterimol/B1: 2.29726	Sterimol/B2: 2.51127	Sterimol/B3: 2.54727
Sterimol/B4: 6.20515	Sterimol/L: 13.5755

Surface and Volume Properties
Accessible surface: 438.125	Positive charged surface: 255.853	Negative charged surface: 182.272	Volume: 221.625
Hydrophobic surface: 198.954	Hydrophilic surface: 239.171

Pharmacophoric Properties
Hydrogen bond donors: 4	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.