MMsINC Database Search


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MMsINC code: MMs00733685

Type: Neutral
Formula: C₂₂H₁₈N₂O₆

SMILES:

O(CC(=O)c1cc([N+](=O)[O-])c(OC)cc1)c1ccccc1C(=O)Nc1ccccc1

InChI:

InChI=1/C22H18N2O6/c1-29-21-12-11-15(13-18(21)24(27)28)19(25)14-30-20-10-6-5-9-17(20)22(26)23-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.422 kcal/mol

Physical Properties
Molecular Weight: 406.394 g/mol	logS: -6.34511	SlogP: 4.1174	Reactive groups: 0

Topological Properties
Globularity: 0.00889934	Sterimol/B1: 2.67023	Sterimol/B2: 2.87256	Sterimol/B3: 6.40232
Sterimol/B4: 6.45154	Sterimol/L: 20.0218

Surface and Volume Properties
Accessible surface: 679.825	Positive charged surface: 375.025	Negative charged surface: 304.8	Volume: 365.125
Hydrophobic surface: 538.203	Hydrophilic surface: 141.622

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