MMsINC Database Search


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MMsINC code: MMs03268082

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

OC(Cc1ccc([N+](=O)[O-])cc1NC(=O)C)c1ccccc1

InChI:

InChI=1/C16H16N2O4/c1-11(19)17-15-10-14(18(21)22)8-7-13(15)9-16(20)12-5-3-2-4-6-12/h2-8,10,16,20H,9H2,1H3,(H,17,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3259 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.98495	SlogP: 2.92477	Reactive groups: 0

Topological Properties
Globularity: 0.0361356	Sterimol/B1: 2.16712	Sterimol/B2: 2.80013	Sterimol/B3: 3.01548
Sterimol/B4: 8.71461	Sterimol/L: 15.6576

Surface and Volume Properties
Accessible surface: 510.927	Positive charged surface: 244.168	Negative charged surface: 266.759	Volume: 277.25
Hydrophobic surface: 376.098	Hydrophilic surface: 134.829

Pharmacophoric Properties
Hydrogen bond donors: 2	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.