MMsINC Database Search


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MMsINC code: MMs02386748

Type: Neutral
Formula: C₁₁H₆O₁₀

SMILES:

OC(=O)c1c(C(O)=O)c(cc(C(O)=O)c1C(O)=O)C(O)=O

InChI:

InChI=1/C11H6O10/c12-7(13)2-1-3(8(14)15)5(10(18)19)6(11(20)21)4(2)9(16)17/h1H,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.368 kcal/mol

Physical Properties
Molecular Weight: 298.159 g/mol	logS: -1.23188	SlogP: 0.1776	Reactive groups: 0

Topological Properties
Globularity: 0.0621458	Sterimol/B1: 2.68799	Sterimol/B2: 3.17097	Sterimol/B3: 3.18571
Sterimol/B4: 7.29807	Sterimol/L: 10.5748

Surface and Volume Properties
Accessible surface: 440.995	Positive charged surface: 225.813	Negative charged surface: 215.182	Volume: 213.875
Hydrophobic surface: 42.9735	Hydrophilic surface: 398.0215

Pharmacophoric Properties
Hydrogen bond donors: 10	Hydrogen bond acceptors: 10	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

MMs02386749
NCID-ZINC04428360