MMsINC Database Search


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MMsINC code: MMs00672415

Type: Neutral
Formula: C₂₂H₁₇NO₅

SMILES:

O(C(C(=O)c1ccccc1)c1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1C

InChI:

InChI=1/C22H17NO5/c1-15-18(13-8-14-19(15)23(26)27)22(25)28-21(17-11-6-3-7-12-17)20(24)16-9-4-2-5-10-16/h2-14,21H,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.627 kcal/mol

Physical Properties
Molecular Weight: 375.38 g/mol	logS: -6.58446	SlogP: 4.77972	Reactive groups: 0

Topological Properties
Globularity: 0.156809	Sterimol/B1: 2.21368	Sterimol/B2: 4.55949	Sterimol/B3: 6.2504
Sterimol/B4: 6.36182	Sterimol/L: 17.395

Surface and Volume Properties
Accessible surface: 616.999	Positive charged surface: 300.006	Negative charged surface: 316.993	Volume: 345.125
Hydrophobic surface: 500.736	Hydrophilic surface: 116.263

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.