MMsINC Database Search


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MMsINC code: MMs00181689

Type: Neutral
Formula: C₂₂H₁₅NO₆

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(OCC(=O)c1ccc([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C22H15NO6/c24-18(14-9-11-15(12-10-14)23(26)27)13-28-22(25)21-16-5-1-3-7-19(16)29-20-8-4-2-6-17(20)21/h1-12,21H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.113 kcal/mol

Physical Properties
Molecular Weight: 389.363 g/mol	logS: -6.90897	SlogP: 4.2585	Reactive groups: 0

Topological Properties
Globularity: 0.0547247	Sterimol/B1: 2.40693	Sterimol/B2: 2.73789	Sterimol/B3: 4.36064
Sterimol/B4: 9.4034	Sterimol/L: 18.2528

Surface and Volume Properties
Accessible surface: 634.411	Positive charged surface: 305.483	Negative charged surface: 328.928	Volume: 345.25
Hydrophobic surface: 494.957	Hydrophilic surface: 139.454

Pharmacophoric Properties
Hydrogen bond donors: 0	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.