MMsINC Database Search


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MMsINC code: MMs02142556

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

O(CC(O)CNC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O5/c19-14(10-17-16(20)12-4-2-1-3-5-12)11-23-15-8-6-13(7-9-15)18(21)22/h1-9,14,19H,10-11H2,(H,17,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.105 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -3.96342	SlogP: 1.7645	Reactive groups: 0

Topological Properties
Globularity: 0.00995748	Sterimol/B1: 2.28989	Sterimol/B2: 3.40632	Sterimol/B3: 3.45474
Sterimol/B4: 4.55545	Sterimol/L: 20.3103

Surface and Volume Properties
Accessible surface: 576.997	Positive charged surface: 291.061	Negative charged surface: 285.935	Volume: 288.125
Hydrophobic surface: 404.462	Hydrophilic surface: 172.535

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.