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MMsINC code: MMs00767933

Type: Neutral
Formula: C₁₆H₁₆N₂O₇

SMILES:

O=C1C(C(=O)C)C(N(CCCC(O)=O)C1=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O7/c1-9(19)13-14(10-4-6-11(7-5-10)18(24)25)17(16(23)15(13)22)8-2-3-12(20)21/h4-7,13-14H,2-3,8H2,1H3,(H,20,21)/t13-,14-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1088 kcal/mol

Physical Properties
Molecular Weight: 348.311 g/mol	logS: -2.87016	SlogP: 1.2127	Reactive groups: 0

Topological Properties
Globularity: 0.1899	Sterimol/B1: 2.50514	Sterimol/B2: 2.82099	Sterimol/B3: 5.43747
Sterimol/B4: 10.269	Sterimol/L: 14.2996

Surface and Volume Properties
Accessible surface: 574.039	Positive charged surface: 278.69	Negative charged surface: 295.349	Volume: 299.5
Hydrophobic surface: 288.809	Hydrophilic surface: 285.23

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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