MMsINC Database Search


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MMsINC code: MMs00633475

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C(C(=O)Nc1ccc(cc1)C(OC)=O)c1ccccc1)C

InChI:

InChI=1/C17H17NO4/c1-21-15(12-6-4-3-5-7-12)16(19)18-14-10-8-13(9-11-14)17(20)22-2/h3-11,15H,1-2H3,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9805 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.87924	SlogP: 2.8949	Reactive groups: 0

Topological Properties
Globularity: 0.0528355	Sterimol/B1: 2.30595	Sterimol/B2: 3.25822	Sterimol/B3: 4.34262
Sterimol/B4: 7.71402	Sterimol/L: 16.1556

Surface and Volume Properties
Accessible surface: 567.357	Positive charged surface: 381.372	Negative charged surface: 185.985	Volume: 289.75
Hydrophobic surface: 488.942	Hydrophilic surface: 78.415

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.