MMsINC Database Search


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MMsINC code: MMs02617074

Type: Ionized
Formula: C₁₇H₂₁N₂O₆-

SMILES:

O(C(C)(C)C)C(=O)N1CCCC1(Cc1cc([N+](=O)[O-])ccc1)C(=O)[O-]

InChI:

InChI=1/C17H22N2O6/c1-16(2,3)25-15(22)18-9-5-8-17(18,14(20)21)11-12-6-4-7-13(10-12)19(23)24/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,20,21)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4348 kcal/mol

Physical Properties
Molecular Weight: 349.363 g/mol	logS: -4.14384	SlogP: 1.65687	Reactive groups: 0

Topological Properties
Globularity: 0.159273	Sterimol/B1: 2.97971	Sterimol/B2: 3.50894	Sterimol/B3: 4.99341
Sterimol/B4: 7.52995	Sterimol/L: 15.0354

Surface and Volume Properties
Accessible surface: 559.44	Positive charged surface: 305.783	Negative charged surface: 253.658	Volume: 322.875
Hydrophobic surface: 358.016	Hydrophilic surface: 201.424

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02617073
PEPTECH-ZINC04241062