MMsINC Database Search


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MMsINC code: MMs03951819

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

OC(=O)c1ccccc1NC(=O)C(C)=C

InChI:

InChI=1/C11H11NO3/c1-7(2)10(13)12-9-6-4-3-5-8(9)11(14)15/h3-6H,1H2,2H3,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2455 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -2.06955	SlogP: 1.8994	Reactive groups: 0

Topological Properties
Globularity: 0.0304565	Sterimol/B1: 2.24907	Sterimol/B2: 3.0781	Sterimol/B3: 4.1471
Sterimol/B4: 5.63113	Sterimol/L: 12.3616

Surface and Volume Properties
Accessible surface: 406.805	Positive charged surface: 228.834	Negative charged surface: 177.972	Volume: 196.125
Hydrophobic surface: 257.412	Hydrophilic surface: 149.393

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03951820
VITASM-ZINC03099968