MMsINC Database Search


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MMsINC code: MMs02570827

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(CC(OCCCC)=O)c1ccc(cc1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C20H23NO4/c1-3-4-13-24-19(22)14-25-18-11-7-16(8-12-18)20(23)21-17-9-5-15(2)6-10-17/h5-12H,3-4,13-14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2595 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -5.33154	SlogP: 3.96942	Reactive groups: 1

Topological Properties
Globularity: 0.00739309	Sterimol/B1: 2.51143	Sterimol/B2: 2.63036	Sterimol/B3: 2.71456
Sterimol/B4: 6.63964	Sterimol/L: 24.0974

Surface and Volume Properties
Accessible surface: 677.606	Positive charged surface: 429.759	Negative charged surface: 247.847	Volume: 342.25
Hydrophobic surface: 565.401	Hydrophilic surface: 112.205

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.