MMsINC Database Search


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MMsINC code: MMs01483464

Type: Neutral
Formula: C₂₁H₁₇NO₅

SMILES:

O(c1ccc(NC(=O)COC(=O)c2cc(O)ccc2)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.393 kcal/mol

Physical Properties
Molecular Weight: 363.369 g/mol	logS: -5.1838	SlogP: 3.98	Reactive groups: 0

Topological Properties
Globularity: 0.0293425	Sterimol/B1: 2.91019	Sterimol/B2: 3.57337	Sterimol/B3: 4.83634
Sterimol/B4: 5.7963	Sterimol/L: 21.766

Surface and Volume Properties
Accessible surface: 647.559	Positive charged surface: 370.146	Negative charged surface: 277.413	Volume: 337.875
Hydrophobic surface: 511.94	Hydrophilic surface: 135.619

Pharmacophoric Properties
Hydrogen bond donors: 2	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.