MMsINC Database Search


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MMsINC code: MMs01444314

Type: Neutral
Formula: C₂₁H₁₇NO₄

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)CC(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C21H17NO4/c1-14(23)15-9-11-17(12-10-15)22-20(24)13-26-21(25)19-8-4-6-16-5-2-3-7-18(16)19/h2-12H,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.002 kcal/mol

Physical Properties
Molecular Weight: 347.37 g/mol	logS: -5.95319	SlogP: 3.8379	Reactive groups: 0

Topological Properties
Globularity: 0.0105907	Sterimol/B1: 2.34955	Sterimol/B2: 3.25557	Sterimol/B3: 4.69602
Sterimol/B4: 4.72031	Sterimol/L: 20.8971

Surface and Volume Properties
Accessible surface: 621.517	Positive charged surface: 342.848	Negative charged surface: 267.89	Volume: 326.875
Hydrophobic surface: 504.756	Hydrophilic surface: 116.761

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.