MMsINC Database Search


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MMsINC code: MMs01356883

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

Oc1cc(ccc1)C(OCC(=O)NCc1ccc(cc1)C)=O

InChI:

InChI=1/C17H17NO4/c1-12-5-7-13(8-6-12)10-18-16(20)11-22-17(21)14-3-2-4-15(19)9-14/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)=58.2447 kcal/mol

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

Topological Properties
Globularity: 0.0270396	Sterimol/B1: 2.84962	Sterimol/B2: 3.58602	Sterimol/B3: 3.68287
Sterimol/B4: 4.99211	Sterimol/L: 19.8186

Surface and Volume Properties
Accessible surface: 590.431	Positive charged surface: 352.598	Negative charged surface: 237.834	Volume: 286.125
Hydrophobic surface: 441.882	Hydrophilic surface: 148.549

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.