MMsINC Database Search


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MMsINC code: MMs02454662

Type: Ionized
Formula: C₁₂H₁₅N₂O₆-

SMILES:

O1C(CO)C(O)C([O-])C1Nc1ccc(cc1[N+](=O)[O-])C

InChI:

InChI=1/C12H15N2O6/c1-6-2-3-7(8(4-6)14(18)19)13-12-11(17)10(16)9(5-15)20-12/h2-4,9-13,15-16H,5H2,1H3/q-1/t9-,10+,11+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8618 kcal/mol

Physical Properties
Molecular Weight: 283.26 g/mol	logS: -2.0816	SlogP: 0.19232	Reactive groups: 0

Topological Properties
Globularity: 0.0854105	Sterimol/B1: 3.26685	Sterimol/B2: 3.57675	Sterimol/B3: 3.66146
Sterimol/B4: 6.45011	Sterimol/L: 13.4116

Surface and Volume Properties
Accessible surface: 482.353	Positive charged surface: 266.727	Negative charged surface: 215.626	Volume: 242
Hydrophobic surface: 295.626	Hydrophilic surface: 186.727

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 0
Chiral centers: 4

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:

MMs02454661
NCID-ZINC05362832