MMsINC Database Search


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MMsINC code: MMs01585130

Type: Neutral
Formula: C₁₇H₁₉NO₆

SMILES:

o1cccc1C(OC(C(=O)c1[nH]c(C)c(C(OCC)=O)c1C)C)=O

InChI:

InChI=1/C17H19NO6/c1-5-22-17(21)13-9(2)14(18-10(13)3)15(19)11(4)24-16(20)12-7-6-8-23-12/h6-8,11,18H,5H2,1-4H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2958 kcal/mol

Physical Properties
Molecular Weight: 333.34 g/mol	logS: -3.72358	SlogP: 2.82944	Reactive groups: 0

Topological Properties
Globularity: 0.0419776	Sterimol/B1: 3.09483	Sterimol/B2: 3.39042	Sterimol/B3: 4.77555
Sterimol/B4: 5.80851	Sterimol/L: 19.9503

Surface and Volume Properties
Accessible surface: 619.808	Positive charged surface: 350.297	Negative charged surface: 269.51	Volume: 310.25
Hydrophobic surface: 449.99	Hydrophilic surface: 169.818

Pharmacophoric Properties
Hydrogen bond donors: 1	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.