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NCID-ZINC01668680

MMsINC code: MMs02304753

Type: Neutral
Formula: C₈H₈O₃

SMILES:

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

InChI:

InChI=1/C8H8O3/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,9H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7052 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 152.149 g/mol	logS: -1.46625	SlogP: 1.39882	Reactive groups: 0

Topological Properties
Globularity: 0.0281594	Sterimol/B1: 2.10371	Sterimol/B2: 2.48839	Sterimol/B3: 2.56192
Sterimol/B4: 6.01226	Sterimol/L: 9.45116

Surface and Volume Properties
Accessible surface: 325.187	Positive charged surface: 193.145	Negative charged surface: 132.042	Volume: 141.25
Hydrophobic surface: 187.696	Hydrophilic surface: 137.491

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02304754
NCID-ZINC01668680