MMsINC Database Search


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MMsINC code: MMs01481261

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(CCOC(=O)CNC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H17NO4/c19-16(13-18-17(20)14-7-3-1-4-8-14)22-12-11-21-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0722 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.7839	SlogP: 2.0386	Reactive groups: 1

Topological Properties
Globularity: 0.0226001	Sterimol/B1: 2.82157	Sterimol/B2: 3.57554	Sterimol/B3: 3.90691
Sterimol/B4: 4.15624	Sterimol/L: 20.2719

Surface and Volume Properties
Accessible surface: 589.803	Positive charged surface: 350.133	Negative charged surface: 239.67	Volume: 288.75
Hydrophobic surface: 494.606	Hydrophilic surface: 95.197

Pharmacophoric Properties
Hydrogen bond donors: 1	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.