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ACROSORGANICS-ZINC00158540

MMsINC code: MMs00005813

Type: Neutral
Formula: C₈H₆O₄

SMILES:

O1c2cc(ccc2OC1)C(O)=O

InChI:

InChI=1/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1325 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 166.132 g/mol	logS: -1.30938	SlogP: 1.1135	Reactive groups: 0

Topological Properties
Globularity: 0.0168252	Sterimol/B1: 2.25577	Sterimol/B2: 2.69965	Sterimol/B3: 2.98164
Sterimol/B4: 4.83525	Sterimol/L: 11.5624

Surface and Volume Properties
Accessible surface: 324.381	Positive charged surface: 196.541	Negative charged surface: 127.84	Volume: 139.75
Hydrophobic surface: 174.716	Hydrophilic surface: 149.665

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00005814
ACROSORGANICS-ZINC00158540