MMsINC Database Search


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MMsINC code: MMs03137469

Type: Neutral
Formula: C₁₃H₁₃NO₄

SMILES:

O1C(=O)C(=NC1C)Cc1cc(OC(=O)C)ccc1

InChI:

InChI=1/C13H13NO4/c1-8-14-12(13(16)17-8)7-10-4-3-5-11(6-10)18-9(2)15/h3-6,8H,7H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9155 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -2.9645	SlogP: 1.49817	Reactive groups: 0

Topological Properties
Globularity: 0.127055	Sterimol/B1: 2.24084	Sterimol/B2: 2.39393	Sterimol/B3: 4.54313
Sterimol/B4: 7.62699	Sterimol/L: 12.4163

Surface and Volume Properties
Accessible surface: 464.637	Positive charged surface: 283.257	Negative charged surface: 181.379	Volume: 228.875
Hydrophobic surface: 330.66	Hydrophilic surface: 133.977

Pharmacophoric Properties
Hydrogen bond donors: 0	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.