MMsINC Database Search


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MMsINC code: MMs00659146

Type: Neutral
Formula: C₁₂H₁₂N₂O₄

SMILES:

O=C1N(NC(=O)C(O)c2ccccc2)C(=O)CC1

InChI:

InChI=1/C12H12N2O4/c15-9-6-7-10(16)14(9)13-12(18)11(17)8-4-2-1-3-5-8/h1-5,11,17H,6-7H2,(H,13,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.852 kcal/mol

Physical Properties
Molecular Weight: 248.238 g/mol	logS: -1.80696	SlogP: -0.0043	Reactive groups: 0

Topological Properties
Globularity: 0.158246	Sterimol/B1: 2.32088	Sterimol/B2: 3.6112	Sterimol/B3: 3.66333
Sterimol/B4: 6.01313	Sterimol/L: 12.6678

Surface and Volume Properties
Accessible surface: 450.36	Positive charged surface: 243.71	Negative charged surface: 206.65	Volume: 219.625
Hydrophobic surface: 289.178	Hydrophilic surface: 161.182

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.