MMsINC Database Search


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MMsINC code: MMs00126137

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(CC)c1cc(ccc1OCC(=O)Nc1ccccc1)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7144 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.81539	SlogP: 2.9153	Reactive groups: 1

Topological Properties
Globularity: 0.0157905	Sterimol/B1: 2.12326	Sterimol/B2: 2.50465	Sterimol/B3: 2.96527
Sterimol/B4: 9.00091	Sterimol/L: 17.1736

Surface and Volume Properties
Accessible surface: 577.08	Positive charged surface: 363.725	Negative charged surface: 213.355	Volume: 290.375
Hydrophobic surface: 430.117	Hydrophilic surface: 146.963

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.