MMsINC Database Search


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MMsINC code: MMs00054763

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

O=C1NC(=O)CCC1NC(OCc1ccccc1)=O

InChI:

InChI=1/C13H14N2O4/c16-11-7-6-10(12(17)15-11)14-13(18)19-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,18)(H,15,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0408 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -2.40024	SlogP: 0.9844	Reactive groups: 0

Topological Properties
Globularity: 0.0974505	Sterimol/B1: 2.65791	Sterimol/B2: 3.59297	Sterimol/B3: 3.94662
Sterimol/B4: 4.90828	Sterimol/L: 14.8017

Surface and Volume Properties
Accessible surface: 490.729	Positive charged surface: 286.175	Negative charged surface: 204.554	Volume: 237
Hydrophobic surface: 319.352	Hydrophilic surface: 171.377

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.