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MMsINC code: MMs01734533

Type: Neutral
Formula: C₁₄H₁₅NO₄

SMILES:

O(C)c1cc2c(NC(C)=C(CCC(O)=O)C2=O)cc1

InChI:

InChI=1/C14H15NO4/c1-8-10(4-6-13(16)17)14(18)11-7-9(19-2)3-5-12(11)15-8/h3,5,7H,4,6H2,1-2H3,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7564 kcal/mol

Physical Properties
Molecular Weight: 261.277 g/mol	logS: -2.03347	SlogP: 2.4422	Reactive groups: 1

Topological Properties
Globularity: 0.0360945	Sterimol/B1: 2.27035	Sterimol/B2: 2.86723	Sterimol/B3: 3.18377
Sterimol/B4: 6.16171	Sterimol/L: 15.7799

Surface and Volume Properties
Accessible surface: 474.304	Positive charged surface: 305.256	Negative charged surface: 169.048	Volume: 243.875
Hydrophobic surface: 320.021	Hydrophilic surface: 154.283

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01734534
IBS-ZINC00294975