MMsINC Database Search


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MMsINC code: MMs01483417

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

Oc1cc(ccc1)C(OCC(=O)Nc1cc(ccc1C)C)=O

InChI:

InChI=1/C17H17NO4/c1-11-6-7-12(2)15(8-11)18-16(20)10-22-17(21)13-4-3-5-14(19)9-13/h3-9,19H,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8813 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -4.03548	SlogP: 2.80454	Reactive groups: 0

Topological Properties
Globularity: 0.0148246	Sterimol/B1: 1.98921	Sterimol/B2: 2.50878	Sterimol/B3: 3.06146
Sterimol/B4: 7.7109	Sterimol/L: 17.379

Surface and Volume Properties
Accessible surface: 565.18	Positive charged surface: 341.011	Negative charged surface: 224.169	Volume: 288.25
Hydrophobic surface: 441.823	Hydrophilic surface: 123.357

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.