MMsINC Database Search


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MMsINC code: MMs01313491

Type: Neutral
Formula: C₂₁H₁₇NO₅

SMILES:

o1cccc1CNC(=O)COC(=O)c1ccccc1C(=O)c1ccccc1

InChI:

InChI=1/C21H17NO5/c23-19(22-13-16-9-6-12-26-16)14-27-21(25)18-11-5-4-10-17(18)20(24)15-7-2-1-3-8-15/h1-12H,13-14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5617 kcal/mol

Physical Properties
Molecular Weight: 363.369 g/mol	logS: -5.53146	SlogP: 3.2502	Reactive groups: 0

Topological Properties
Globularity: 0.0586728	Sterimol/B1: 2.55755	Sterimol/B2: 3.1156	Sterimol/B3: 5.27731
Sterimol/B4: 9.80465	Sterimol/L: 17.2693

Surface and Volume Properties
Accessible surface: 649.958	Positive charged surface: 351.784	Negative charged surface: 298.174	Volume: 341.375
Hydrophobic surface: 527.853	Hydrophilic surface: 122.105

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.