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MMsINC code: MMs02221734

Type: Neutral
Formula: C₁₁H₁₂N₂O₆

SMILES:

OC(=O)C(N)C(CC(O)=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C11H12N2O6/c12-10(11(16)17)8(5-9(14)15)6-2-1-3-7(4-6)13(18)19/h1-4,8,10H,5,12H2,(H,14,15)(H,16,17)/t8-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7488 kcal/mol

Physical Properties
Molecular Weight: 268.225 g/mol	logS: -1.64966	SlogP: 0.565	Reactive groups: 0

Topological Properties
Globularity: 0.332517	Sterimol/B1: 2.46342	Sterimol/B2: 3.30413	Sterimol/B3: 6.00582
Sterimol/B4: 6.51125	Sterimol/L: 12.5744

Surface and Volume Properties
Accessible surface: 441.279	Positive charged surface: 217.479	Negative charged surface: 223.8	Volume: 221.75
Hydrophobic surface: 152.067	Hydrophilic surface: 289.212

Pharmacophoric Properties
Hydrogen bond donors: 5	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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Ions/Tautomers related molecules

MMs02221735
NCID-ZINC01558807