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NCID-ZINC05567666

MMsINC code: MMs02476173

Type: Ionized
Formula: C₂₀H₃₃N₂O₇+

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1)C(=O)C(CN(C)C)C[NH+](C)C

InChI:

InChI=1/C20H32N2O7/c1-21(2)9-13(10-22(3)4)16(24)12-5-7-14(8-6-12)28-20-19(27)18(26)17(25)15(11-23)29-20/h5-8,13,15,17-20,23,25-27H,9-11H2,1-4H3/p+1/t15-,17+,18+,19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9117 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.491 g/mol	logS: -0.63009	SlogP: -2.6297	Reactive groups: 0

Topological Properties
Globularity: 0.0996775	Sterimol/B1: 2.15393	Sterimol/B2: 3.53906	Sterimol/B3: 7.17049
Sterimol/B4: 7.413	Sterimol/L: 18.0429

Surface and Volume Properties
Accessible surface: 701.78	Positive charged surface: 563.455	Negative charged surface: 138.325	Volume: 398.375
Hydrophobic surface: 488.467	Hydrophilic surface: 213.313

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 1
Chiral centers: 6

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

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Parent related molecule:

MMs02476172
NCID-ZINC05567666