MMsINC Database Search


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MMsINC code: MMs01108489

Type: Neutral
Formula: C₂₁H₁₇NO₅

SMILES:

o1cccc1C(=O)NCC(OCC(=O)c1ccc(cc1)-c1ccccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6925 kcal/mol

Physical Properties
Molecular Weight: 363.369 g/mol	logS: -6.21638	SlogP: 3.1025	Reactive groups: 1

Topological Properties
Globularity: 0.00193764	Sterimol/B1: 2.37538	Sterimol/B2: 2.37579	Sterimol/B3: 3.54362
Sterimol/B4: 5.81604	Sterimol/L: 23.3316

Surface and Volume Properties
Accessible surface: 653.257	Positive charged surface: 326.086	Negative charged surface: 316.101	Volume: 341
Hydrophobic surface: 509.965	Hydrophilic surface: 143.292

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.