MMsINC Database Search


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MMsINC code: MMs00190651

Type: Neutral
Formula: C₁₈H₁₄N₂O₆

SMILES:

OC1=C(C(=O)C)C(N(C1=O)c1ccc(O)cc1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H14N2O6/c1-10(21)15-16(11-3-2-4-13(9-11)20(25)26)19(18(24)17(15)23)12-5-7-14(22)8-6-12/h2-9,16,22-23H,1H3/t16-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.344 kcal/mol

Physical Properties
Molecular Weight: 354.318 g/mol	logS: -4.3542	SlogP: 2.8849	Reactive groups: 1

Topological Properties
Globularity: 0.177616	Sterimol/B1: 2.46167	Sterimol/B2: 5.06269	Sterimol/B3: 5.94376
Sterimol/B4: 7.23351	Sterimol/L: 13.1558

Surface and Volume Properties
Accessible surface: 538.027	Positive charged surface: 260.354	Negative charged surface: 277.672	Volume: 304
Hydrophobic surface: 295.941	Hydrophilic surface: 242.086

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00190653
ASINEX-ZINC00847048