MMsINC Database Search


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MMsINC code: MMs00616287

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

O(CC(=O)Nc1ccccc1C(OC)=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H17NO4/c1-24-20(23)16-10-4-5-11-17(16)21-19(22)13-25-18-12-6-8-14-7-2-3-9-15(14)18/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)=109.989 kcal/mol

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

Topological Properties
Globularity: 0.0292385	Sterimol/B1: 2.05528	Sterimol/B2: 2.23038	Sterimol/B3: 4.05616
Sterimol/B4: 8.51626	Sterimol/L: 17.1132

Surface and Volume Properties
Accessible surface: 606.575	Positive charged surface: 371.013	Negative charged surface: 224.738	Volume: 318.125
Hydrophobic surface: 538.977	Hydrophilic surface: 67.598

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.