MMsINC Database Search


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MMsINC code: MMs00292517

Type: Neutral
Formula: C₁₃H₁₉NO₅

SMILES:

OC(C(O)C(=O)Nc1cc(C)c(cc1)C)C(O)CO

InChI:

InChI=1/C13H19NO5/c1-7-3-4-9(5-8(7)2)14-13(19)12(18)11(17)10(16)6-15/h3-5,10-12,15-18H,6H2,1-2H3,(H,14,19)/t10-,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.413 kcal/mol

Physical Properties
Molecular Weight: 269.297 g/mol	logS: -1.72465	SlogP: -0.68306	Reactive groups: 0

Topological Properties
Globularity: 0.0606222	Sterimol/B1: 2.51734	Sterimol/B2: 3.08995	Sterimol/B3: 4.415
Sterimol/B4: 4.67797	Sterimol/L: 15.8218

Surface and Volume Properties
Accessible surface: 505.388	Positive charged surface: 329.048	Negative charged surface: 176.34	Volume: 251.75
Hydrophobic surface: 319.874	Hydrophilic surface: 185.514

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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: no related molecules available.