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ACROSORGANICS-ZINC00088619

MMsINC code: MMs00003911

Type: Neutral
Formula: C₇H₇NO₃

SMILES:

Oc1c(cccc1N)C(O)=O

InChI:

InChI=1/C7H7NO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,8H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1115 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 153.137 g/mol	logS: -0.71321	SlogP: 0.6726	Reactive groups: 0

Topological Properties
Globularity: 0.00763615	Sterimol/B1: 2.097	Sterimol/B2: 2.23686	Sterimol/B3: 2.5588
Sterimol/B4: 5.89897	Sterimol/L: 10.342

Surface and Volume Properties
Accessible surface: 316.298	Positive charged surface: 196.615	Negative charged surface: 119.683	Volume: 134.25
Hydrophobic surface: 131.719	Hydrophilic surface: 184.579

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00003912
ACROSORGANICS-ZINC00088619