MMsINC Database Search


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MMsINC code: MMs00199192

Type: Neutral
Formula: C₂₂H₁₇NO₆

SMILES:

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

InChI:

InChI=1/C22H17NO6/c1-14(24)16-4-3-5-19(12-16)29-21-11-8-17(13-20(21)23(26)27)22(25)15-6-9-18(28-2)10-7-15/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.74 kcal/mol

Physical Properties
Molecular Weight: 391.379 g/mol	logS: -6.39328	SlogP: 4.8293	Reactive groups: 0

Topological Properties
Globularity: 0.0357103	Sterimol/B1: 3.27738	Sterimol/B2: 3.36462	Sterimol/B3: 4.21737
Sterimol/B4: 6.46374	Sterimol/L: 19.8437

Surface and Volume Properties
Accessible surface: 644.101	Positive charged surface: 346.261	Negative charged surface: 297.84	Volume: 352.125
Hydrophobic surface: 480.957	Hydrophilic surface: 163.144

Pharmacophoric Properties
Hydrogen bond donors: 0	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.