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MMsINC code: MMs01995286

Type: Ionized
Formula: C₁₃H₁₅N₂O₇-

SMILES:

OC(C(NC(=O)CCC(=O)[O-])CO)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H16N2O7/c16-7-10(14-11(17)5-6-12(18)19)13(20)8-1-3-9(4-2-8)15(21)22/h1-4,10,13,16,20H,5-7H2,(H,14,17)(H,18,19)/p-1/t10-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8976 kcal/mol

Physical Properties
Molecular Weight: 311.27 g/mol	logS: -1.93629	SlogP: -1.2691	Reactive groups: 0

Topological Properties
Globularity: 0.19319	Sterimol/B1: 2.54753	Sterimol/B2: 4.38091	Sterimol/B3: 5.62564
Sterimol/B4: 6.18135	Sterimol/L: 12.6334

Surface and Volume Properties
Accessible surface: 512.625	Positive charged surface: 271.152	Negative charged surface: 241.473	Volume: 266.25
Hydrophobic surface: 239.997	Hydrophilic surface: 272.628

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01995285
IFLAB-ZINC02697416