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MMsINC code: MMs01875703

Type: Neutral
Formula: C₉H₈O₅

SMILES:

Oc1c(cc(cc1C)C(O)=O)C(O)=O

InChI:

InChI=1/C9H8O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1128 kcal/mol

Physical Properties
Molecular Weight: 196.158 g/mol	logS: -1.1222	SlogP: 1.09702	Reactive groups: 0

Topological Properties
Globularity: 0.0216485	Sterimol/B1: 2.10065	Sterimol/B2: 2.4197	Sterimol/B3: 2.50676
Sterimol/B4: 7.66222	Sterimol/L: 10.4987

Surface and Volume Properties
Accessible surface: 369.914	Positive charged surface: 220.482	Negative charged surface: 149.431	Volume: 166.75
Hydrophobic surface: 147.836	Hydrophilic surface: 222.078

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

MMs01875704
IBS-ZINC04028951