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MMsINC code: MMs00797140

Type: Neutral
Formula: C₁₃H₁₅NO₅

SMILES:

O(C)c1cc(N2CC(CC2=O)C(O)=O)ccc1OC

InChI:

InChI=1/C13H15NO5/c1-18-10-4-3-9(6-11(10)19-2)14-7-8(13(16)17)5-12(14)15/h3-4,6,8H,5,7H2,1-2H3,(H,16,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4658 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -1.36482	SlogP: 1.1413	Reactive groups: 0

Topological Properties
Globularity: 0.026028	Sterimol/B1: 2.5655	Sterimol/B2: 3.11552	Sterimol/B3: 3.44562
Sterimol/B4: 6.92226	Sterimol/L: 15.5659

Surface and Volume Properties
Accessible surface: 478.679	Positive charged surface: 346.938	Negative charged surface: 131.741	Volume: 239.25
Hydrophobic surface: 333.289	Hydrophilic surface: 145.39

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00797141
CHEMBRIDGE-ZINC04839363