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MMsINC code: MMs02543480

Type: Neutral
Formula: C₁₄H₁₈N₂O₆

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)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5247 kcal/mol

Physical Properties
Molecular Weight: 310.306 g/mol	logS: -3.25745	SlogP: 2.7308	Reactive groups: 0

Topological Properties
Globularity: 0.167159	Sterimol/B1: 3.09886	Sterimol/B2: 4.24443	Sterimol/B3: 4.48836
Sterimol/B4: 9.01623	Sterimol/L: 13.6231

Surface and Volume Properties
Accessible surface: 548.742	Positive charged surface: 304.016	Negative charged surface: 244.726	Volume: 278.25
Hydrophobic surface: 292.46	Hydrophilic surface: 256.282

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02543481
OAKWOOD-ZINC02381563