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MMsINC code: MMs02266114

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

OC(=O)c1ccccc1CCC(=O)c1ccccc1N

InChI:

InChI=1/C16H15NO3/c17-14-8-4-3-7-13(14)15(18)10-9-11-5-1-2-6-12(11)16(19)20/h1-8H,9-10,17H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5982 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.09136	SlogP: 2.78247	Reactive groups: 0

Topological Properties
Globularity: 0.131012	Sterimol/B1: 2.24382	Sterimol/B2: 2.75695	Sterimol/B3: 5.29908
Sterimol/B4: 5.42404	Sterimol/L: 14.802

Surface and Volume Properties
Accessible surface: 497.888	Positive charged surface: 298.461	Negative charged surface: 199.427	Volume: 260.125
Hydrophobic surface: 350.213	Hydrophilic surface: 147.675

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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Ions/Tautomers related molecules

MMs02266115
NCID-ZINC01616708