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MMsINC code: MMs00161620

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

OC(=O)CCCC(=O)Nc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C17H17NO3/c19-16(7-4-8-17(20)21)18-15-11-9-14(10-12-15)13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1912 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.9748	SlogP: 3.547	Reactive groups: 0

Topological Properties
Globularity: 0.0125901	Sterimol/B1: 2.49082	Sterimol/B2: 3.09141	Sterimol/B3: 3.45741
Sterimol/B4: 5.34524	Sterimol/L: 19.427

Surface and Volume Properties
Accessible surface: 548.533	Positive charged surface: 314.437	Negative charged surface: 223.281	Volume: 274.75
Hydrophobic surface: 406.173	Hydrophilic surface: 142.36

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

MMs00161621
ASINEX-ZINC00781945