MMsINC Database Search


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MMsINC code: MMs03015609

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(CC)c1ccc(cc1COC(=O)c1ccc(N(C)C)cc1)C(=O)C

InChI:

InChI=1/C20H23NO4/c1-5-24-19-11-8-16(14(2)22)12-17(19)13-25-20(23)15-6-9-18(10-7-15)21(3)4/h6-12H,5,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.502 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.15178	SlogP: 3.9773	Reactive groups: 0

Topological Properties
Globularity: 0.00901804	Sterimol/B1: 1.969	Sterimol/B2: 2.40268	Sterimol/B3: 2.51325
Sterimol/B4: 10.2995	Sterimol/L: 18.207

Surface and Volume Properties
Accessible surface: 642.867	Positive charged surface: 431.749	Negative charged surface: 211.118	Volume: 342.25
Hydrophobic surface: 536.66	Hydrophilic surface: 106.207

Pharmacophoric Properties
Hydrogen bond donors: 0	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.