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MMsINC code: MMs01604141

Type: Neutral
Formula: C₁₄H₁₄N₂O₇

SMILES:

O1CCOc2cc([N+](=O)[O-])c(cc12)C(OCC(=O)NC1CC1)=O

InChI:

InChI=1/C14H14N2O7/c17-13(15-8-1-2-8)7-23-14(18)9-5-11-12(22-4-3-21-11)6-10(9)16(19)20/h5-6,8H,1-4,7H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9109 kcal/mol

Physical Properties
Molecular Weight: 322.273 g/mol	logS: -3.53139	SlogP: 0.8014	Reactive groups: 0

Topological Properties
Globularity: 0.0204098	Sterimol/B1: 2.90143	Sterimol/B2: 3.02989	Sterimol/B3: 4.64607
Sterimol/B4: 6.30634	Sterimol/L: 17.1088

Surface and Volume Properties
Accessible surface: 556.034	Positive charged surface: 348.596	Negative charged surface: 207.438	Volume: 274
Hydrophobic surface: 338.225	Hydrophilic surface: 217.809

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.