MMsINC Database Search


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MMsINC code: MMs00483336

Type: Neutral
Formula: C₁₅H₁₉NO₅

SMILES:

Oc1cc2c(CC(N(C2)C(OC(C)(C)C)=O)C(O)=O)cc1

InChI:

InChI=1/C15H19NO5/c1-15(2,3)21-14(20)16-8-10-6-11(17)5-4-9(10)7-12(16)13(18)19/h4-6,12,17H,7-8H2,1-3H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.741 kcal/mol

Physical Properties
Molecular Weight: 293.319 g/mol	logS: -2.30123	SlogP: 2.40497	Reactive groups: 0

Topological Properties
Globularity: 0.105134	Sterimol/B1: 2.17036	Sterimol/B2: 4.33049	Sterimol/B3: 5.30121
Sterimol/B4: 6.19471	Sterimol/L: 13.8027

Surface and Volume Properties
Accessible surface: 521.349	Positive charged surface: 342.867	Negative charged surface: 178.482	Volume: 270.25
Hydrophobic surface: 326.737	Hydrophilic surface: 194.612

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00483337
BACHEM-ZINC02517136