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ACROSORGANICS-ZINC00158605

MMsINC code: MMs00005836

Type: Neutral
Formula: C₁₀H₇NO₂

SMILES:

OC(=O)c1cc2c(nccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7108 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 173.171 g/mol	logS: -1.94282	SlogP: 1.933	Reactive groups: 0

Topological Properties
Globularity: 1.86465e-07	Sterimol/B1: 2.09719	Sterimol/B2: 2.09803	Sterimol/B3: 3.13766
Sterimol/B4: 5.07911	Sterimol/L: 11.9509

Surface and Volume Properties
Accessible surface: 348.858	Positive charged surface: 198.355	Negative charged surface: 144.968	Volume: 161.5
Hydrophobic surface: 231.559	Hydrophilic surface: 117.299

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00005837
ACROSORGANICS-ZINC00158605