MMsINC Database Search


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MMsINC code: MMs02206757

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O1CCOc2cc(NC(=O)C)c(cc12)C(=O)CC

InChI:

InChI=1/C13H15NO4/c1-3-11(16)9-6-12-13(18-5-4-17-12)7-10(9)14-8(2)15/h6-7H,3-5H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9841 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -2.35797	SlogP: 2.0089	Reactive groups: 0

Topological Properties
Globularity: 0.0401917	Sterimol/B1: 2.56494	Sterimol/B2: 2.8037	Sterimol/B3: 2.89983
Sterimol/B4: 9.07692	Sterimol/L: 12.1536

Surface and Volume Properties
Accessible surface: 465.642	Positive charged surface: 335.959	Negative charged surface: 129.683	Volume: 231.375
Hydrophobic surface: 358.735	Hydrophilic surface: 106.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.