MMsINC Database Search


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MMsINC code: MMs00844794

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

O(C)c1c2NC(=O)C=Cc2ccc1

InChI:

InChI=1/C10H9NO2/c1-13-8-4-2-3-7-5-6-9(12)11-10(7)8/h2-6H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5326 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -2.26557	SlogP: 1.6605	Reactive groups: 0

Topological Properties
Globularity: 0.0123725	Sterimol/B1: 2.37272	Sterimol/B2: 2.3764	Sterimol/B3: 3.49865
Sterimol/B4: 5.74047	Sterimol/L: 10.9374

Surface and Volume Properties
Accessible surface: 360.783	Positive charged surface: 231.977	Negative charged surface: 128.806	Volume: 164.75
Hydrophobic surface: 284.124	Hydrophilic surface: 76.659

Pharmacophoric Properties
Hydrogen bond donors: 1	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.