MMsINC Database Search


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MMsINC code: MMs01740715

Type: Neutral
Formula: C₁₁H₁₂N₂O₄

SMILES:

OC(=O)c1ccccc1NC(=O)\C=C(/O)\NC

InChI:

InChI=1/C11H12N2O4/c1-12-9(14)6-10(15)13-8-5-3-2-4-7(8)11(16)17/h2-6,12,14H,1H3,(H,13,15)(H,16,17)/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2714 kcal/mol

Physical Properties
Molecular Weight: 236.227 g/mol	logS: -1.55917	SlogP: 0.9421	Reactive groups: 0

Topological Properties
Globularity: 0.0220275	Sterimol/B1: 2.54467	Sterimol/B2: 2.92527	Sterimol/B3: 4.72838
Sterimol/B4: 5.0625	Sterimol/L: 14.3387

Surface and Volume Properties
Accessible surface: 442.012	Positive charged surface: 299.045	Negative charged surface: 142.967	Volume: 209.75
Hydrophobic surface: 276	Hydrophilic surface: 166.012

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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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