MMsINC Database Search


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MMsINC code: MMs03031644

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

Oc1ccccc1C(=O)NCC(=O)N(C)C

InChI:

InChI=1/C11H14N2O3/c1-13(2)10(15)7-12-11(16)8-5-3-4-6-9(8)14/h3-6,14H,7H2,1-2H3,(H,12,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5142 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -1.23564	SlogP: 0.2102	Reactive groups: 0

Topological Properties
Globularity: 0.0135059	Sterimol/B1: 2.39819	Sterimol/B2: 2.4968	Sterimol/B3: 3.04811
Sterimol/B4: 5.3961	Sterimol/L: 14.6168

Surface and Volume Properties
Accessible surface: 445.682	Positive charged surface: 315.186	Negative charged surface: 130.496	Volume: 212.375
Hydrophobic surface: 330.301	Hydrophilic surface: 115.381

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: no related molecules available.