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ACROSORGANICS-ZINC00164392

MMsINC code: MMs00006127

Type: Neutral
Formula: C₈H₈O₃

SMILES:

OC(C(O)=O)c1ccccc1

InChI:

InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0339 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 152.149 g/mol	logS: -1.15174	SlogP: 0.9001	Reactive groups: 0

Topological Properties
Globularity: 0.16683	Sterimol/B1: 2.86111	Sterimol/B2: 3.40925	Sterimol/B3: 3.53729
Sterimol/B4: 3.56045	Sterimol/L: 9.98981

Surface and Volume Properties
Accessible surface: 327.424	Positive charged surface: 173.111	Negative charged surface: 154.313	Volume: 141.625
Hydrophobic surface: 195.126	Hydrophilic surface: 132.298

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00006128
ACROSORGANICS-ZINC00164392