MMsINC Database Search


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MMsINC code: MMs00317502

Type: Neutral
Formula: C₁₂H₁₂N₂O₄

SMILES:

O=C1N(CC(O)=O)C(=O)NC1(C)c1ccccc1

InChI:

InChI=1/C12H12N2O4/c1-12(8-5-3-2-4-6-8)10(17)14(7-9(15)16)11(18)13-12/h2-6H,7H2,1H3,(H,13,18)(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9108 kcal/mol

Physical Properties
Molecular Weight: 248.238 g/mol	logS: -2.12544	SlogP: 0.8497	Reactive groups: 0

Topological Properties
Globularity: 0.205957	Sterimol/B1: 2.19965	Sterimol/B2: 2.61564	Sterimol/B3: 4.92091
Sterimol/B4: 6.59607	Sterimol/L: 12.0518

Surface and Volume Properties
Accessible surface: 438.74	Positive charged surface: 248.154	Negative charged surface: 190.586	Volume: 219.5
Hydrophobic surface: 239.543	Hydrophilic surface: 199.197

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00317503
ASINEX-ZINC04200297