MMsINC Database Search


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MMsINC code: MMs00326264

Type: Neutral
Formula: C₂₀H₂₅NO₅

SMILES:

O(CCC)c1ccc(cc1)C1C(C(OC)=O)C(=NC(=C)C1C(OC)=O)C

InChI:

InChI=1/C20H25NO5/c1-6-11-26-15-9-7-14(8-10-15)18-16(19(22)24-4)12(2)21-13(3)17(18)20(23)25-5/h7-10,16-18H,2,6,11H2,1,3-5H3/t16-,17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7091 kcal/mol

Physical Properties
Molecular Weight: 359.422 g/mol	logS: -3.34723	SlogP: 3.1256	Reactive groups: 1

Topological Properties
Globularity: 0.14131	Sterimol/B1: 3.06136	Sterimol/B2: 5.77428	Sterimol/B3: 5.91566
Sterimol/B4: 6.01439	Sterimol/L: 16.4156

Surface and Volume Properties
Accessible surface: 636.347	Positive charged surface: 461.304	Negative charged surface: 175.043	Volume: 355.25
Hydrophobic surface: 513.815	Hydrophilic surface: 122.532

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00326266
ASINEX-ZINC04342042