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ACROSORGANICS-ZINC00391224

MMsINC code: MMs00007288

Type: Ionized
Formula: C₇H₆NO₂-

SMILES:

O=C([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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1695 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 136.13 g/mol	logS: -0.66998	SlogP: -0.24648	Reactive groups: 0

Topological Properties
Globularity: 0.0193419	Sterimol/B1: 2.37666	Sterimol/B2: 2.37667	Sterimol/B3: 3.44185
Sterimol/B4: 3.8223	Sterimol/L: 10.1166

Surface and Volume Properties
Accessible surface: 307.158	Positive charged surface: 166.476	Negative charged surface: 140.681	Volume: 129.75
Hydrophobic surface: 202.54	Hydrophilic surface: 104.618

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00007287
ACROSORGANICS-ZINC00391224