MMsINC Database Search


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MMsINC code: MMs02395973

Type: Neutral
Formula: C₁₄H₂₀N₂O₇

SMILES:

OC(C(O)C(O)C(O)C(O)C(O)CO)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C14H20N2O7/c17-5-8(18)9(19)10(20)11(21)12(22)13(23)14-15-6-3-1-2-4-7(6)16-14/h1-4,8-13,17-23H,5H2,(H,15,16)/t8-,9-,10-,11-,12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.46 kcal/mol

Physical Properties
Molecular Weight: 328.321 g/mol	logS: -0.19218	SlogP: -2.5114	Reactive groups: 0

Topological Properties
Globularity: 0.0643988	Sterimol/B1: 2.903	Sterimol/B2: 3.0675	Sterimol/B3: 4.08908
Sterimol/B4: 4.34167	Sterimol/L: 18.6481

Surface and Volume Properties
Accessible surface: 549.52	Positive charged surface: 356.523	Negative charged surface: 192.997	Volume: 288.625
Hydrophobic surface: 280.329	Hydrophilic surface: 269.191

Pharmacophoric Properties
Hydrogen bond donors: 9	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 6

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.