MMsINC Database Search


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MMsINC code: MMs00619188

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(CC)c1cc(ccc1)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C17H17NO4/c1-3-22-13-8-6-7-12(11-13)16(19)18-15-10-5-4-9-14(15)17(20)21-2/h4-11H,3H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8086 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -4.11419	SlogP: 3.1242	Reactive groups: 0

Topological Properties
Globularity: 0.0220542	Sterimol/B1: 2.53314	Sterimol/B2: 3.61951	Sterimol/B3: 5.03068
Sterimol/B4: 5.85489	Sterimol/L: 16.7781

Surface and Volume Properties
Accessible surface: 556.143	Positive charged surface: 369.275	Negative charged surface: 186.868	Volume: 287.125
Hydrophobic surface: 467.541	Hydrophilic surface: 88.602

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.