MMsINC Database Search


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MMsINC code: MMs02552729

Type: Ionized
Formula: C₁₄H₁₇N₂O₇-

SMILES:

O(C(C)(C)C)C(=O)NC(C(O)c1cc([N+](=O)[O-])ccc1)C(=O)[O-]

InChI:

InChI=1/C14H18N2O7/c1-14(2,3)23-13(20)15-10(12(18)19)11(17)8-5-4-6-9(7-8)16(21)22/h4-7,10-11,17H,1-3H3,(H,15,20)(H,18,19)/p-1/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2176 kcal/mol

Physical Properties
Molecular Weight: 325.297 g/mol	logS: -3.43344	SlogP: 0.3669	Reactive groups: 0

Topological Properties
Globularity: 0.0685998	Sterimol/B1: 2.33029	Sterimol/B2: 4.38393	Sterimol/B3: 5.68039
Sterimol/B4: 6.22483	Sterimol/L: 15.5964

Surface and Volume Properties
Accessible surface: 549.609	Positive charged surface: 274.351	Negative charged surface: 275.258	Volume: 283.875
Hydrophobic surface: 284.125	Hydrophilic surface: 265.484

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02552728
OAKWOOD-ZINC04299163