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MMsINC code: MMs03293254

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

OC(=O)c1ccc(NC(=O)C2CCC=CC2)cc1

InChI:

InChI=1/C14H15NO3/c16-13(10-4-2-1-3-5-10)15-12-8-6-11(7-9-12)14(17)18/h1-2,6-10H,3-5H2,(H,15,16)(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4114 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -2.24657	SlogP: 2.6796	Reactive groups: 0

Topological Properties
Globularity: 0.0216337	Sterimol/B1: 2.50045	Sterimol/B2: 2.70453	Sterimol/B3: 3.09933
Sterimol/B4: 5.11953	Sterimol/L: 16.2697

Surface and Volume Properties
Accessible surface: 472.497	Positive charged surface: 296.405	Negative charged surface: 176.092	Volume: 234.875
Hydrophobic surface: 312.756	Hydrophilic surface: 159.741

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03293255
PUBCHEM-ZINC05513388