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ACROSORGANICS-ZINC01850420

MMsINC code: MMs00012111

Type: Neutral
Formula: C₈H₈O₂

SMILES:

OC(=O)c1ccccc1C

InChI:

InChI=1/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1252 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 136.15 g/mol	logS: -1.8282	SlogP: 1.69322	Reactive groups: 0

Topological Properties
Globularity: 0.0250218	Sterimol/B1: 2.10542	Sterimol/B2: 2.32158	Sterimol/B3: 2.50649
Sterimol/B4: 6.10333	Sterimol/L: 9.61924

Surface and Volume Properties
Accessible surface: 309.894	Positive charged surface: 178.932	Negative charged surface: 130.961	Volume: 134.375
Hydrophobic surface: 224.847	Hydrophilic surface: 85.047

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

MMs00012112
ACROSORGANICS-ZINC01850420