MMsINC Database Search


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MMsINC code: MMs02570864

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(CC(OCCCC)=O)c1ccc(cc1)C(=O)Nc1ccccc1C

InChI:

InChI=1/C20H23NO4/c1-3-4-13-24-19(22)14-25-17-11-9-16(10-12-17)20(23)21-18-8-6-5-7-15(18)2/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)=89.1178 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -5.01809	SlogP: 3.96942	Reactive groups: 1

Topological Properties
Globularity: 0.00958145	Sterimol/B1: 2.56815	Sterimol/B2: 3.04646	Sterimol/B3: 3.20044
Sterimol/B4: 6.70031	Sterimol/L: 23.167

Surface and Volume Properties
Accessible surface: 667.407	Positive charged surface: 423.212	Negative charged surface: 244.195	Volume: 341.875
Hydrophobic surface: 561.902	Hydrophilic surface: 105.505

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.