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APOLLO-ZINC00158095

MMsINC code: MMs00044743

Type: Ionized
Formula: C₉H₆NO₂-

SMILES:

O=C([O-])c1c2[nH]ccc2ccc1

InChI:

InChI=1/C9H7NO2/c11-9(12)7-3-1-2-6-4-5-10-8(6)7/h1-5,10H,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.845 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.152 g/mol	logS: -1.90463	SlogP: 0.5314	Reactive groups: 0

Topological Properties
Globularity: 1.37258e-08	Sterimol/B1: 2.09722	Sterimol/B2: 2.09746	Sterimol/B3: 2.63861
Sterimol/B4: 6.60545	Sterimol/L: 9.67954

Surface and Volume Properties
Accessible surface: 324.927	Positive charged surface: 142.498	Negative charged surface: 176.295	Volume: 147.25
Hydrophobic surface: 201.788	Hydrophilic surface: 123.139

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:

MMs00044742
APOLLO-ZINC00158095