MMsINC Database Search


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MMsINC code: MMs02377268

Type: Neutral
Formula: C₁₂H₁₂N₂O₅

SMILES:

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

InChI:

InChI=1/C12H12N2O5/c1-8(2)12(16)13-7-11(15)19-10-5-3-9(4-6-10)14(17)18/h3-6H,1,7H2,2H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3065 kcal/mol

Physical Properties
Molecular Weight: 264.237 g/mol	logS: -3.20702	SlogP: 1.1925	Reactive groups: 0

Topological Properties
Globularity: 0.0502652	Sterimol/B1: 2.07078	Sterimol/B2: 2.95562	Sterimol/B3: 4.10194
Sterimol/B4: 5.38636	Sterimol/L: 16.7481

Surface and Volume Properties
Accessible surface: 496.161	Positive charged surface: 240.959	Negative charged surface: 255.202	Volume: 233
Hydrophobic surface: 293.995	Hydrophilic surface: 202.166

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.