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MMsINC code: MMs00051915

Type: Neutral
Formula: C₁₂H₁₃NO₆

SMILES:

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

InChI:

InChI=1/C12H13NO6/c1-18-6-7-19-11-4-2-9(3-5-12(14)15)8-10(11)13(16)17/h2-5,8H,6-7H2,1H3,(H,14,15)/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5907 kcal/mol

Physical Properties
Molecular Weight: 267.237 g/mol	logS: -2.84335	SlogP: 1.7178	Reactive groups: 0

Topological Properties
Globularity: 0.0181383	Sterimol/B1: 2.42308	Sterimol/B2: 3.30381	Sterimol/B3: 3.54081
Sterimol/B4: 5.84887	Sterimol/L: 16.7158

Surface and Volume Properties
Accessible surface: 499.664	Positive charged surface: 297.7	Negative charged surface: 201.964	Volume: 235.625
Hydrophobic surface: 315.05	Hydrophilic surface: 184.614

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00051916
APOLLO-ZINC02383440