MMsINC Database Search


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MMsINC code: MMs01238884

Type: Neutral
Formula: C₂₁H₁₆N₂O₅

SMILES:

O(C(=O)C)c1ccc(cc1)-c1cc(ccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.145 kcal/mol

Physical Properties
Molecular Weight: 376.368 g/mol	logS: -6.925	SlogP: 4.4394	Reactive groups: 0

Topological Properties
Globularity: 0.0181525	Sterimol/B1: 2.6427	Sterimol/B2: 3.70779	Sterimol/B3: 3.94308
Sterimol/B4: 7.78538	Sterimol/L: 19.9052

Surface and Volume Properties
Accessible surface: 638.849	Positive charged surface: 290.088	Negative charged surface: 338.184	Volume: 342.375
Hydrophobic surface: 476.061	Hydrophilic surface: 162.788

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.