MMsINC Database Search


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MMsINC code: MMs02474980

Type: Neutral
Formula: C₁₃H₁₃NO₄

SMILES:

O=C1C(C(OCC)=O)C(NC1=O)c1ccccc1

InChI:

InChI=1/C13H13NO4/c1-2-18-13(17)9-10(14-12(16)11(9)15)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3,(H,14,16)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6413 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -2.50306	SlogP: 0.7014	Reactive groups: 0

Topological Properties
Globularity: 0.225195	Sterimol/B1: 3.26768	Sterimol/B2: 3.62994	Sterimol/B3: 3.86221
Sterimol/B4: 6.61687	Sterimol/L: 12.2518

Surface and Volume Properties
Accessible surface: 437.625	Positive charged surface: 262.81	Negative charged surface: 174.815	Volume: 226.375
Hydrophobic surface: 272.591	Hydrophilic surface: 165.034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.