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ACROSORGANICS-ZINC00391224

MMsINC code: MMs00007287

Type: Neutral
Formula: C₇H₇NO₂

SMILES:

OC(=O)c1ccc(nc1)C

InChI:

InChI=1/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.985 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 137.138 g/mol	logS: -0.40953	SlogP: 1.08822	Reactive groups: 0

Topological Properties
Globularity: 0.01554	Sterimol/B1: 2.09846	Sterimol/B2: 2.51204	Sterimol/B3: 3.14655
Sterimol/B4: 4.10183	Sterimol/L: 10.6756

Surface and Volume Properties
Accessible surface: 315.44	Positive charged surface: 198.149	Negative charged surface: 117.29	Volume: 130.5
Hydrophobic surface: 206.058	Hydrophilic surface: 109.382

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

MMs00007288
ACROSORGANICS-ZINC00391224