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MMsINC code: MMs02371576

Type: Neutral
Formula: C₁₆H₁₃NO₆

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)C(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C16H13NO6/c18-15(19)14(10-11-4-2-1-3-5-11)23-16(20)12-6-8-13(9-7-12)17(21)22/h1-9,14H,10H2,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1968 kcal/mol

Physical Properties
Molecular Weight: 315.281 g/mol	logS: -4.38205	SlogP: 2.44747	Reactive groups: 0

Topological Properties
Globularity: 0.12314	Sterimol/B1: 2.51524	Sterimol/B2: 3.42086	Sterimol/B3: 3.93557
Sterimol/B4: 9.26872	Sterimol/L: 14.2688

Surface and Volume Properties
Accessible surface: 535.961	Positive charged surface: 245.261	Negative charged surface: 290.7	Volume: 278.125
Hydrophobic surface: 339.004	Hydrophilic surface: 196.957

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02371577
NCID-ZINC01850050