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ACDBLOCKS-ZINC04234975

MMsINC code: MMs00002282

Type: Ionized
Formula: C₇H₄NO₃-

SMILES:

o1c2cc([nH]c2cc1)C(=O)[O-]

InChI:

InChI=1/C7H5NO3/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.84254 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.113 g/mol	logS: -1.625	SlogP: 0.1244	Reactive groups: 0

Topological Properties
Globularity: 1.25067e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.0978	Sterimol/B3: 2.45983
Sterimol/B4: 4.57682	Sterimol/L: 10.6317

Surface and Volume Properties
Accessible surface: 306.347	Positive charged surface: 122.064	Negative charged surface: 184.283	Volume: 125.5
Hydrophobic surface: 166.687	Hydrophilic surface: 139.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00002281
ACDBLOCKS-ZINC04234975