MMsINC Database Search


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MMsINC code: MMs03445325

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

Oc1ccc(cc1)C1(CC)C(=O)N(C)C(=O)NC1=O

InChI:

InChI=1/C13H14N2O4/c1-3-13(8-4-6-9(16)7-5-8)10(17)14-12(19)15(2)11(13)18/h4-7,16H,3H2,1-2H3,(H,14,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1941 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -2.48077	SlogP: 0.7482	Reactive groups: 0

Topological Properties
Globularity: 0.199062	Sterimol/B1: 2.52852	Sterimol/B2: 3.66198	Sterimol/B3: 4.3026
Sterimol/B4: 6.55218	Sterimol/L: 12.0863

Surface and Volume Properties
Accessible surface: 443.851	Positive charged surface: 268.629	Negative charged surface: 175.222	Volume: 234.625
Hydrophobic surface: 257.624	Hydrophilic surface: 186.227

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.