MMsINC Database Search


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MMsINC code: MMs00669804

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(CC(=O)Nc1cc([N+](=O)[O-])c(cc1)C)c1cc(ccc1)C

InChI:

InChI=1/C16H16N2O4/c1-11-4-3-5-14(8-11)22-10-16(19)17-13-7-6-12(2)15(9-13)18(20)21/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)=101.917 kcal/mol

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

Topological Properties
Globularity: 0.0160503	Sterimol/B1: 2.45287	Sterimol/B2: 2.95433	Sterimol/B3: 3.27509
Sterimol/B4: 5.78056	Sterimol/L: 18.0808

Surface and Volume Properties
Accessible surface: 549.865	Positive charged surface: 295.336	Negative charged surface: 254.53	Volume: 281
Hydrophobic surface: 424.468	Hydrophilic surface: 125.397

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.