MMsINC Database Search


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MMsINC code: MMs02789234

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

O(CC(=O)Nc1ccccc1C(OC)=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H17NO4/c1-24-20(23)17-8-4-5-9-18(17)21-19(22)13-25-16-11-10-14-6-2-3-7-15(14)12-16/h2-12H,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.906 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -5.6913	SlogP: 3.6439	Reactive groups: 0

Topological Properties
Globularity: 0.018569	Sterimol/B1: 1.969	Sterimol/B2: 2.2356	Sterimol/B3: 3.58835
Sterimol/B4: 8.84268	Sterimol/L: 18.1627

Surface and Volume Properties
Accessible surface: 611.079	Positive charged surface: 365.606	Negative charged surface: 233.556	Volume: 316.875
Hydrophobic surface: 536.766	Hydrophilic surface: 74.313

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.