MMsINC Database Search


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MMsINC code: MMs01654122

Type: Neutral
Formula: C₂₀H₁₇NO₅

SMILES:

O1c2c(ccc(NC(=O)C)c2)C(=CC1=O)COc1ccc(cc1)C(=O)C

InChI:

InChI=1/C20H17NO5/c1-12(22)14-3-6-17(7-4-14)25-11-15-9-20(24)26-19-10-16(21-13(2)23)5-8-18(15)19/h3-10H,11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.688 kcal/mol

Physical Properties
Molecular Weight: 351.358 g/mol	logS: -5.14703	SlogP: 3.229	Reactive groups: 0

Topological Properties
Globularity: 0.00712451	Sterimol/B1: 1.969	Sterimol/B2: 2.51566	Sterimol/B3: 2.62235
Sterimol/B4: 8.6063	Sterimol/L: 19.9044

Surface and Volume Properties
Accessible surface: 611.799	Positive charged surface: 334.007	Negative charged surface: 277.793	Volume: 324.75
Hydrophobic surface: 448.277	Hydrophilic surface: 163.522

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.