MMsINC Database Search


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MMsINC code: MMs02552702

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1049 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -2.00736	SlogP: 1.8648	Reactive groups: 0

Topological Properties
Globularity: 0.0416975	Sterimol/B1: 2.40911	Sterimol/B2: 2.52567	Sterimol/B3: 2.83517
Sterimol/B4: 9.84712	Sterimol/L: 13.2223

Surface and Volume Properties
Accessible surface: 454.623	Positive charged surface: 333.856	Negative charged surface: 120.767	Volume: 224.875
Hydrophobic surface: 365.978	Hydrophilic surface: 88.645

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.