MMsINC Database Search


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MMsINC code: MMs02570821

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

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

InChI:

InChI=1/C19H21NO4/c1-3-12-23-18(21)13-24-17-10-6-15(7-11-17)19(22)20-16-8-4-14(2)5-9-16/h4-11H,3,12-13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2584 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.81632	SlogP: 3.57932	Reactive groups: 1

Topological Properties
Globularity: 0.007767	Sterimol/B1: 2.58442	Sterimol/B2: 2.59295	Sterimol/B3: 3.17751
Sterimol/B4: 5.77225	Sterimol/L: 22.7574

Surface and Volume Properties
Accessible surface: 647.081	Positive charged surface: 403.461	Negative charged surface: 243.62	Volume: 324.5
Hydrophobic surface: 533.997	Hydrophilic surface: 113.084

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.