MMsINC Database Search


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MMsINC code: MMs00795027

Type: Neutral
Formula: C₁₅H₁₅NO₄

SMILES:

O(C)c1cc(OC)ccc1C(=O)Nc1ccc(O)cc1

InChI:

InChI=1/C15H15NO4/c1-19-12-7-8-13(14(9-12)20-2)15(18)16-10-3-5-11(17)6-4-10/h3-9,17H,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6839 kcal/mol

Physical Properties
Molecular Weight: 273.288 g/mol	logS: -3.09368	SlogP: 2.6617	Reactive groups: 0

Topological Properties
Globularity: 0.0180196	Sterimol/B1: 2.07193	Sterimol/B2: 2.52811	Sterimol/B3: 2.85004
Sterimol/B4: 7.84232	Sterimol/L: 16.6565

Surface and Volume Properties
Accessible surface: 517.675	Positive charged surface: 360.796	Negative charged surface: 156.879	Volume: 259
Hydrophobic surface: 418.519	Hydrophilic surface: 99.156

Pharmacophoric Properties
Hydrogen bond donors: 2	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.