MMsINC Database Search


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MMsINC code: MMs00445796

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

OC=1c2c(N(C)C(=O)C=1C)cccc2

InChI:

InChI=1/C11H11NO2/c1-7-10(13)8-5-3-4-6-9(8)12(2)11(7)14/h3-6,13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9403 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -1.80023	SlogP: 1.952	Reactive groups: 0

Topological Properties
Globularity: 0.023212	Sterimol/B1: 2.512	Sterimol/B2: 2.51215	Sterimol/B3: 4.27478
Sterimol/B4: 5.18487	Sterimol/L: 11.0155

Surface and Volume Properties
Accessible surface: 370.374	Positive charged surface: 239.1	Negative charged surface: 131.274	Volume: 181.625
Hydrophobic surface: 303.01	Hydrophilic surface: 67.364

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.