MMsINC Database Search


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MMsINC code: MMs00759439

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(CC(=O)Nc1ccc([N+](=O)[O-])cc1C)c1ccc(cc1)C

InChI:

InChI=1/C16H16N2O4/c1-11-3-6-14(7-4-11)22-10-16(19)17-15-8-5-13(18(20)21)9-12(15)2/h3-9H,10H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.651 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -4.85631	SlogP: 3.22914	Reactive groups: 0

Topological Properties
Globularity: 0.0108171	Sterimol/B1: 2.48798	Sterimol/B2: 2.68653	Sterimol/B3: 4.25016
Sterimol/B4: 4.52119	Sterimol/L: 18.9208

Surface and Volume Properties
Accessible surface: 566.882	Positive charged surface: 295.758	Negative charged surface: 271.124	Volume: 280
Hydrophobic surface: 437.29	Hydrophilic surface: 129.592

Pharmacophoric Properties
Hydrogen bond donors: 1	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.