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MMsINC code: MMs00648800

Type: Neutral
Formula: C₂₁H₁₆N₂O₅

SMILES:

O(C(=O)c1ccccc1[N+](=O)[O-])c1ccc(cc1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C21H16N2O5/c1-14-6-10-16(11-7-14)22-20(24)15-8-12-17(13-9-15)28-21(25)18-4-2-3-5-19(18)23(26)27/h2-13H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.476 kcal/mol

Physical Properties
Molecular Weight: 376.368 g/mol	logS: -6.73308	SlogP: 4.37472	Reactive groups: 0

Topological Properties
Globularity: 0.0120039	Sterimol/B1: 2.79273	Sterimol/B2: 2.96619	Sterimol/B3: 4.4116
Sterimol/B4: 4.66166	Sterimol/L: 21.4208

Surface and Volume Properties
Accessible surface: 639.048	Positive charged surface: 313.254	Negative charged surface: 325.794	Volume: 341.25
Hydrophobic surface: 510.29	Hydrophilic surface: 128.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.