MMsINC Database Search


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MMsINC code: MMs00324612

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

Oc1cc(ccc1)C1N(CCOC)C(=O)C(=O)C1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C21H21NO5/c1-13-6-8-14(9-7-13)19(24)17-18(15-4-3-5-16(23)12-15)22(10-11-27-2)21(26)20(17)25/h3-9,12,17-18,23H,10-11H2,1-2H3/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4177 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.01555	SlogP: 2.39402	Reactive groups: 0

Topological Properties
Globularity: 0.179295	Sterimol/B1: 4.35629	Sterimol/B2: 5.3421	Sterimol/B3: 5.56148
Sterimol/B4: 6.50486	Sterimol/L: 15.1966

Surface and Volume Properties
Accessible surface: 622.664	Positive charged surface: 388.679	Negative charged surface: 233.985	Volume: 348.875
Hydrophobic surface: 478.154	Hydrophilic surface: 144.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00324614 ASINEX-ZINC04312589	MMs00324616 ASINEX-ZINC04312589	MMs00324613 ASINEX-ZINC04312589
MMs00324615 ASINEX-ZINC04312589