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NCID-ZINC01702288

MMsINC code: MMs02331637

Type: Ionized
Formula: C₇H₆NO₂-

SMILES:

O=C([O-])c1nccc(c1)C

InChI:

InChI=1/C7H7NO2/c1-5-2-3-8-6(4-5)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)=47.9452 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 136.13 g/mol	logS: -0.98343	SlogP: -0.24648	Reactive groups: 0

Topological Properties
Globularity: 0.024305	Sterimol/B1: 2.12686	Sterimol/B2: 2.52001	Sterimol/B3: 2.85438
Sterimol/B4: 5.47066	Sterimol/L: 10.2125

Surface and Volume Properties
Accessible surface: 306.069	Positive charged surface: 166.94	Negative charged surface: 139.13	Volume: 129.375
Hydrophobic surface: 201.213	Hydrophilic surface: 104.856

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:

MMs02331636
NCID-ZINC01702288