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AURORAFEINCHEMIE-ZINC00139498

MMsINC code: MMs00445989

Type: Tautomer
Formula: C₉H₉NO₂

SMILES:

O=C(\C=C(\O)/N)c1ccccc1

InChI:

InChI=1/C9H9NO2/c10-9(12)6-8(11)7-4-2-1-3-5-7/h1-6,12H,10H2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0471 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -1.61701	SlogP: 1.2274	Reactive groups: 1

Topological Properties
Globularity: 0.00227155	Sterimol/B1: 2.12322	Sterimol/B2: 2.24307	Sterimol/B3: 3.55919
Sterimol/B4: 4.03815	Sterimol/L: 12.082

Surface and Volume Properties
Accessible surface: 349.966	Positive charged surface: 199.384	Negative charged surface: 150.582	Volume: 157
Hydrophobic surface: 225.154	Hydrophilic surface: 124.812

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00445988
AURORAFEINCHEMIE-ZINC00139498