MMsINC Database Search


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MMsINC code: MMs02852690

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

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

InChI:

InChI=1/C10H11NO2/c1-7(2)10(13)11-8-3-5-9(12)6-4-8/h3-6,12H,1H2,2H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8642 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.7382	SlogP: 1.9068	Reactive groups: 0

Topological Properties
Globularity: 0.0288585	Sterimol/B1: 2.48014	Sterimol/B2: 2.70834	Sterimol/B3: 2.93306
Sterimol/B4: 4.73154	Sterimol/L: 12.9353

Surface and Volume Properties
Accessible surface: 387.261	Positive charged surface: 220.603	Negative charged surface: 166.658	Volume: 176.875
Hydrophobic surface: 262.865	Hydrophilic surface: 124.396

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.