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ACROSORGANICS-ZINC00388303

MMsINC code: MMs00006952

Type: Ionized
Formula: C₁₀H₆NO₂-

SMILES:

O=C([O-])c1nccc2c1cccc2

InChI:

InChI=1/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8129 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 172.163 g/mol	logS: -2.38739	SlogP: 0.5983	Reactive groups: 0

Topological Properties
Globularity: 0.0233778	Sterimol/B1: 2.70813	Sterimol/B2: 2.8128	Sterimol/B3: 4.26262
Sterimol/B4: 4.64565	Sterimol/L: 10.1465

Surface and Volume Properties
Accessible surface: 342.651	Positive charged surface: 162.559	Negative charged surface: 169.711	Volume: 159.5
Hydrophobic surface: 242.548	Hydrophilic surface: 100.103

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:

MMs00006951
ACROSORGANICS-ZINC00388303