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MMsINC code: MMs02543481

Type: Ionized
Formula: C₁₄H₁₇N₂O₆-

SMILES:

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

InChI:

InChI=1/C14H18N2O6/c1-14(2,3)22-13(19)15-11(8-12(17)18)9-5-4-6-10(7-9)16(20)21/h4-7,11H,8H2,1-3H3,(H,15,19)(H,17,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5779 kcal/mol

Physical Properties
Molecular Weight: 309.298 g/mol	logS: -3.5179	SlogP: 1.3961	Reactive groups: 0

Topological Properties
Globularity: 0.17397	Sterimol/B1: 3.32057	Sterimol/B2: 3.75508	Sterimol/B3: 5.0064
Sterimol/B4: 8.64956	Sterimol/L: 13.387

Surface and Volume Properties
Accessible surface: 537.001	Positive charged surface: 285.899	Negative charged surface: 251.102	Volume: 279.125
Hydrophobic surface: 300.26	Hydrophilic surface: 236.741

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02543480
OAKWOOD-ZINC02381563