MMsINC Database Search


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MMsINC code: MMs01347060

Type: Neutral
Formula: C₂₁H₁₇NO₄

SMILES:

O(c1ccc(cc1)C(OCC(=O)Nc1ccccc1)=O)c1ccccc1

InChI:

InChI=1/C21H17NO4/c23-20(22-17-7-3-1-4-8-17)15-25-21(24)16-11-13-19(14-12-16)26-18-9-5-2-6-10-18/h1-14H,15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.472 kcal/mol

Physical Properties
Molecular Weight: 347.37 g/mol	logS: -5.54575	SlogP: 4.2744	Reactive groups: 0

Topological Properties
Globularity: 0.0308263	Sterimol/B1: 2.92323	Sterimol/B2: 3.45654	Sterimol/B3: 4.26575
Sterimol/B4: 6.63899	Sterimol/L: 20.9645

Surface and Volume Properties
Accessible surface: 635.721	Positive charged surface: 355.734	Negative charged surface: 279.986	Volume: 331.625
Hydrophobic surface: 550.003	Hydrophilic surface: 85.718

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.