MMsINC Database Search


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MMsINC code: MMs00629345

Type: Neutral
Formula: C₁₀H₁₂N₂O₄

SMILES:

O(C(=O)Nc1cc(NC(OC)=O)ccc1)C

InChI:

InChI=1/C10H12N2O4/c1-15-9(13)11-7-4-3-5-8(6-7)12-10(14)16-2/h3-6H,1-2H3,(H,11,13)(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.449 kcal/mol

Physical Properties
Molecular Weight: 224.216 g/mol	logS: -1.9427	SlogP: 2.0432	Reactive groups: 0

Topological Properties
Globularity: 0.0229681	Sterimol/B1: 2.34899	Sterimol/B2: 2.57063	Sterimol/B3: 2.87829
Sterimol/B4: 6.90963	Sterimol/L: 14.9342

Surface and Volume Properties
Accessible surface: 446.399	Positive charged surface: 330.265	Negative charged surface: 116.133	Volume: 204
Hydrophobic surface: 318.041	Hydrophilic surface: 128.358

Pharmacophoric Properties
Hydrogen bond donors: 2	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.