MMsINC Database Search


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MMsINC code: MMs01418488

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(C(=O)c1ccc(NC(=O)COC(=O)c2ccccc2)cc1)CCCC

InChI:

InChI=1/C20H21NO5/c1-2-3-13-25-19(23)16-9-11-17(12-10-16)21-18(22)14-26-20(24)15-7-5-4-6-8-15/h4-12H,2-3,13-14H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4685 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -5.18897	SlogP: 3.439	Reactive groups: 0

Topological Properties
Globularity: 0.0125184	Sterimol/B1: 2.53803	Sterimol/B2: 4.02789	Sterimol/B3: 4.08188
Sterimol/B4: 4.84637	Sterimol/L: 24.1306

Surface and Volume Properties
Accessible surface: 677.254	Positive charged surface: 421.611	Negative charged surface: 255.644	Volume: 343.875
Hydrophobic surface: 529.35	Hydrophilic surface: 147.904

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.