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ACROSORGANICS-ZINC00056413

MMsINC code: MMs00003107

Type: Neutral
Formula: C₈H₆O₃

SMILES:

OC(=O)c1ccccc1C=O

InChI:

InChI=1/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6561 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.133 g/mol	logS: -1.36039	SlogP: 1.1973	Reactive groups: 1

Topological Properties
Globularity: 0.000815984	Sterimol/B1: 2.10052	Sterimol/B2: 2.11488	Sterimol/B3: 3.61323
Sterimol/B4: 5.32188	Sterimol/L: 9.78491

Surface and Volume Properties
Accessible surface: 314.299	Positive charged surface: 173.822	Negative charged surface: 140.477	Volume: 135.375
Hydrophobic surface: 167.126	Hydrophilic surface: 147.173

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00003108
ACROSORGANICS-ZINC00056413