MMsINC Database Search


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MMsINC code: MMs01480876

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

Oc1ccc(cc1)C(OCC(=O)NCc1ccc(cc1)C)=O

InChI:

InChI=1/C17H17NO4/c1-12-2-4-13(5-3-12)10-18-16(20)11-22-17(21)14-6-8-15(19)9-7-14/h2-9,19H,10-11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8574 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.81905	SlogP: 2.44022	Reactive groups: 0

Topological Properties
Globularity: 0.0268443	Sterimol/B1: 3.22504	Sterimol/B2: 3.58462	Sterimol/B3: 3.69493
Sterimol/B4: 4.58598	Sterimol/L: 20.2991

Surface and Volume Properties
Accessible surface: 590.354	Positive charged surface: 353.424	Negative charged surface: 236.93	Volume: 288.25
Hydrophobic surface: 441.863	Hydrophilic surface: 148.491

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.