MMsINC Database Search


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MMsINC code: MMs01706832

Type: Neutral
Formula: C₁₇H₂₀N₂O₆

SMILES:

o1nc(cc1C(OC(C(=O)c1[nH]c(C)c(C(OCC)=O)c1C)C)=O)C

InChI:

InChI=1/C17H20N2O6/c1-6-23-17(22)13-9(3)14(18-10(13)4)15(20)11(5)24-16(21)12-7-8(2)19-25-12/h7,11,18H,6H2,1-5H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.25 kcal/mol

Physical Properties
Molecular Weight: 348.355 g/mol	logS: -3.08467	SlogP: 2.53286	Reactive groups: 0

Topological Properties
Globularity: 0.036705	Sterimol/B1: 3.25622	Sterimol/B2: 3.43333	Sterimol/B3: 4.72738
Sterimol/B4: 5.77236	Sterimol/L: 20.8966

Surface and Volume Properties
Accessible surface: 642.812	Positive charged surface: 375.374	Negative charged surface: 267.438	Volume: 321.5
Hydrophobic surface: 457.905	Hydrophilic surface: 184.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.