MMsINC Database Search


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MMsINC code: MMs00447007

Type: Neutral
Formula: C₁₅H₁₉NO₅

SMILES:

O(CC(O)C(O)(C)C)c1c2N(C)C(=O)C=C(O)c2ccc1

InChI:

InChI=1/C15H19NO5/c1-15(2,20)12(18)8-21-11-6-4-5-9-10(17)7-13(19)16(3)14(9)11/h4-7,12,17-18,20H,8H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8362 kcal/mol

Physical Properties
Molecular Weight: 293.319 g/mol	logS: -2.083	SlogP: 1.0725	Reactive groups: 0

Topological Properties
Globularity: 0.0415209	Sterimol/B1: 3.15036	Sterimol/B2: 3.4668	Sterimol/B3: 3.89209
Sterimol/B4: 6.30603	Sterimol/L: 15.3899

Surface and Volume Properties
Accessible surface: 507.662	Positive charged surface: 336.175	Negative charged surface: 171.486	Volume: 272.75
Hydrophobic surface: 321.806	Hydrophilic surface: 185.856

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.