MMsINC Database Search


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MMsINC code: MMs03235958

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O(C)c1cc(C=O)c(NC(=O)CC)cc1OC

InChI:

InChI=1/C12H15NO4/c1-4-12(15)13-9-6-11(17-3)10(16-2)5-8(9)7-14/h5-7H,4H2,1-3H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7488 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.90297	SlogP: 1.8648	Reactive groups: 1

Topological Properties
Globularity: 0.0279947	Sterimol/B1: 2.55307	Sterimol/B2: 3.0873	Sterimol/B3: 5.656
Sterimol/B4: 5.77117	Sterimol/L: 14.6128

Surface and Volume Properties
Accessible surface: 462.433	Positive charged surface: 355.133	Negative charged surface: 107.299	Volume: 225.375
Hydrophobic surface: 332.544	Hydrophilic surface: 129.889

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.