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MMsINC code: MMs00722294

Type: Tautomer
Formula: C₁₄H₁₅NO₃

SMILES:

O=C/1CCCC\C\1=C\Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H15NO3/c16-13-4-2-1-3-11(13)9-15-12-7-5-10(6-8-12)14(17)18/h5-9,15H,1-4H2,(H,17,18)/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9151 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -2.39392	SlogP: 2.8237	Reactive groups: 1

Topological Properties
Globularity: 0.0204501	Sterimol/B1: 2.64326	Sterimol/B2: 2.81153	Sterimol/B3: 3.19218
Sterimol/B4: 4.90659	Sterimol/L: 15.8419

Surface and Volume Properties
Accessible surface: 472.75	Positive charged surface: 288.382	Negative charged surface: 184.368	Volume: 233.25
Hydrophobic surface: 340.518	Hydrophilic surface: 132.232

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs00722293
CHEMBRIDGE-ZINC02833205