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MMsINC code: MMs02115431

Type: Tautomer
Formula: C₁₅H₁₅NO₄

SMILES:

OC=1CCCC(=O)C=1\C=N\C(C(O)=O)c1ccccc1

InChI:

InChI=1/C15H15NO4/c17-12-7-4-8-13(18)11(12)9-16-14(15(19)20)10-5-2-1-3-6-10/h1-3,5-6,9,14,17H,4,7-8H2,(H,19,20)/b16-9+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.10488e+08 kcal/mol

Physical Properties
Molecular Weight: 273.288 g/mol	logS: -2.11689	SlogP: 2.5437	Reactive groups: 1

Topological Properties
Globularity: 0.13476	Sterimol/B1: 2.74812	Sterimol/B2: 2.90342	Sterimol/B3: 5.06259
Sterimol/B4: 6.02734	Sterimol/L: 13.8919

Surface and Volume Properties
Accessible surface: 502.553	Positive charged surface: 300.761	Negative charged surface: 201.793	Volume: 257.375
Hydrophobic surface: 338.52	Hydrophilic surface: 164.033

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs02115429
KEYORGANICS-ZINC04002745