MMsINC Database Search


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MMsINC code: MMs00006517

Type: Neutral
Formula: C₈H₆O₅

SMILES:

Oc1cc(C(O)=O)c(cc1)C(O)=O

InChI:

InChI=1/C8H6O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H,(H,10,11)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7649 kcal/mol

Physical Properties
Molecular Weight: 182.131 g/mol	logS: -0.96173	SlogP: 0.7886	Reactive groups: 0

Topological Properties
Globularity: 0.0332326	Sterimol/B1: 2.2842	Sterimol/B2: 2.90187	Sterimol/B3: 3.02621
Sterimol/B4: 5.9718	Sterimol/L: 9.80102

Surface and Volume Properties
Accessible surface: 342.176	Positive charged surface: 192.951	Negative charged surface: 149.225	Volume: 148.25
Hydrophobic surface: 120.012	Hydrophilic surface: 222.164

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

MMs00006518
ACROSORGANICS-ZINC00226728