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MAYBRIDGE-ZINC00157726

MMsINC code: MMs02143401

Type: Ionized
Formula: C₇H₆NO₂-

SMILES:

O=C([O-])c1cc(cnc1)C

InChI:

InChI=1/C7H7NO2/c1-5-2-6(7(9)10)4-8-3-5/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)=20.0092 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 136.13 g/mol	logS: -0.51706	SlogP: -0.24648	Reactive groups: 0

Topological Properties
Globularity: 0.0225742	Sterimol/B1: 2.12695	Sterimol/B2: 2.51946	Sterimol/B3: 3.33581
Sterimol/B4: 4.55129	Sterimol/L: 10.1738

Surface and Volume Properties
Accessible surface: 307.173	Positive charged surface: 174.609	Negative charged surface: 132.564	Volume: 127.375
Hydrophobic surface: 198.114	Hydrophilic surface: 109.059

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:

MMs02143400
MAYBRIDGE-ZINC00157726