MMsINC Database Search


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MMsINC code: MMs00449278

Type: Neutral
Formula: C₉H₉NO₂

SMILES:

Oc1ccc(NC(=O)C=C)cc1

InChI:

InChI=1/C9H9NO2/c1-2-9(12)10-7-3-5-8(11)6-4-7/h2-6,11H,1H2,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3751 kcal/mol

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -1.72125	SlogP: 1.5167	Reactive groups: 0

Topological Properties
Globularity: 0.0179513	Sterimol/B1: 2.1907	Sterimol/B2: 2.59244	Sterimol/B3: 3.30149
Sterimol/B4: 4.40394	Sterimol/L: 12.9808

Surface and Volume Properties
Accessible surface: 364.248	Positive charged surface: 203.88	Negative charged surface: 160.368	Volume: 158.75
Hydrophobic surface: 226.047	Hydrophilic surface: 138.201

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.