MMsINC Database Search


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MMsINC code: MMs02553543

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

O=C(Nc1ccc(cc1)C)\C=C\C(=O)N

InChI:

InChI=1/C11H12N2O2/c1-8-2-4-9(5-3-8)13-11(15)7-6-10(12)14/h2-7H,1H3,(H2,12,14)(H,13,15)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6018 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -2.84527	SlogP: 0.97502	Reactive groups: 1

Topological Properties
Globularity: 0.0136409	Sterimol/B1: 2.49653	Sterimol/B2: 2.65771	Sterimol/B3: 2.9568
Sterimol/B4: 4.69281	Sterimol/L: 15.5726

Surface and Volume Properties
Accessible surface: 436.706	Positive charged surface: 254.615	Negative charged surface: 182.091	Volume: 199
Hydrophobic surface: 277.142	Hydrophilic surface: 159.564

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

MMs02553544
OTAVA-ZINC00046541