MMsINC Database Search


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MMsINC code: MMs01232471

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C)c1ccccc1NC(=O)COc1ccc(cc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.599 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.79434	SlogP: 2.9153	Reactive groups: 0

Topological Properties
Globularity: 0.0143505	Sterimol/B1: 2.46465	Sterimol/B2: 3.19988	Sterimol/B3: 3.8083
Sterimol/B4: 6.08824	Sterimol/L: 18.152

Surface and Volume Properties
Accessible surface: 570.547	Positive charged surface: 359.37	Negative charged surface: 211.177	Volume: 285.75
Hydrophobic surface: 472.625	Hydrophilic surface: 97.922

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.