MMsINC Database Search


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MMsINC code: MMs01499837

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(C(=O)c1[nH]c(C)c(C(O)C)c1C)CC(=O)c1ccccc1

InChI:

InChI=1/C17H19NO4/c1-10-15(12(3)19)11(2)18-16(10)17(21)22-9-14(20)13-7-5-4-6-8-13/h4-8,12,18-19H,9H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7895 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.03409	SlogP: 2.82004	Reactive groups: 0

Topological Properties
Globularity: 0.017961	Sterimol/B1: 1.969	Sterimol/B2: 2.75902	Sterimol/B3: 3.56322
Sterimol/B4: 7.16549	Sterimol/L: 18.2995

Surface and Volume Properties
Accessible surface: 563.187	Positive charged surface: 328.033	Negative charged surface: 235.154	Volume: 293.875
Hydrophobic surface: 405.054	Hydrophilic surface: 158.133

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.