MMsINC Database Search


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MMsINC code: MMs01737140

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

O(C)c1ccc(cc1)CC(C(=O)N)C(=O)N

InChI:

InChI=1/C11H14N2O3/c1-16-8-4-2-7(3-5-8)6-9(10(12)14)11(13)15/h2-5,9H,6H2,1H3,(H2,12,14)(H2,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5609 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -1.78389	SlogP: -0.17553	Reactive groups: 0

Topological Properties
Globularity: 0.103524	Sterimol/B1: 2.91003	Sterimol/B2: 3.58453	Sterimol/B3: 3.69719
Sterimol/B4: 4.42509	Sterimol/L: 14.194

Surface and Volume Properties
Accessible surface: 428.828	Positive charged surface: 293.385	Negative charged surface: 135.443	Volume: 211.25
Hydrophobic surface: 239.153	Hydrophilic surface: 189.675

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01737141
IBS-ZINC00487567