MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

NCID-ZINC01641166

MMsINC code: MMs02283184

Type: Neutral
Formula: C₇H₆O₅

SMILES:

Oc1cc(O)c(O)cc1C(O)=O

InChI:

InChI=1/C7H6O5/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2,8-10H,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3508 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 170.12 g/mol	logS: -0.26843	SlogP: 0.5016	Reactive groups: 0

Topological Properties
Globularity: 0.0205464	Sterimol/B1: 2.097	Sterimol/B2: 2.3866	Sterimol/B3: 2.68588
Sterimol/B4: 5.24985	Sterimol/L: 10.1449

Surface and Volume Properties
Accessible surface: 326.795	Positive charged surface: 200.044	Negative charged surface: 126.752	Volume: 136.375
Hydrophobic surface: 95.632	Hydrophilic surface: 231.163

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02283185
NCID-ZINC01641166