MMsINC Database Search


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MMsINC code: MMs00735966

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

O=C(CCNc1ccc(cc1)C(=O)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H16N2O4/c1-12(20)13-2-6-15(7-3-13)18-11-10-17(21)14-4-8-16(9-5-14)19(22)23/h2-9,18H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9543 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -4.26501	SlogP: 3.4823	Reactive groups: 0

Topological Properties
Globularity: 0.00495605	Sterimol/B1: 2.37493	Sterimol/B2: 2.379	Sterimol/B3: 2.76066
Sterimol/B4: 5.6825	Sterimol/L: 20.2001

Surface and Volume Properties
Accessible surface: 569.021	Positive charged surface: 283.279	Negative charged surface: 285.742	Volume: 291.125
Hydrophobic surface: 395.664	Hydrophilic surface: 173.357

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.