MMsINC Database Search


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MMsINC code: MMs00349825

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(C)c1cc(ccc1)C(=O)C=1C(N(CCCOC)C(=O)C=1O)c1ccncc1

InChI:

InChI=1/C21H22N2O5/c1-27-12-4-11-23-18(14-7-9-22-10-8-14)17(20(25)21(23)26)19(24)15-5-3-6-16(13-15)28-2/h3,5-10,13,18,25H,4,11-12H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1612 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -2.99925	SlogP: 2.8005	Reactive groups: 1

Topological Properties
Globularity: 0.107553	Sterimol/B1: 3.26852	Sterimol/B2: 4.83601	Sterimol/B3: 5.53602
Sterimol/B4: 6.17463	Sterimol/L: 19.152

Surface and Volume Properties
Accessible surface: 646.215	Positive charged surface: 477.433	Negative charged surface: 168.782	Volume: 364
Hydrophobic surface: 503.348	Hydrophilic surface: 142.867

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00349826
ASINEX-ZINC04537071