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MMsINC code: MMs01223096

Type: Neutral
Formula: C₁₅H₁₄N₂O₇

SMILES:

O=C1C(C(=O)C)C(N(CCC(O)=O)C1=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H14N2O7/c1-8(18)12-13(9-3-2-4-10(7-9)17(23)24)16(6-5-11(19)20)15(22)14(12)21/h2-4,7,12-13H,5-6H2,1H3,(H,19,20)/t12-,13-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2056 kcal/mol

Physical Properties
Molecular Weight: 334.284 g/mol	logS: -2.66839	SlogP: 0.8226	Reactive groups: 0

Topological Properties
Globularity: 0.282385	Sterimol/B1: 2.52656	Sterimol/B2: 3.57721	Sterimol/B3: 5.18527
Sterimol/B4: 9.52898	Sterimol/L: 12.7946

Surface and Volume Properties
Accessible surface: 540.925	Positive charged surface: 249.315	Negative charged surface: 291.61	Volume: 282.375
Hydrophobic surface: 255.6	Hydrophilic surface: 285.325

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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

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