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MMsINC code: MMs02917243

Type: Neutral
Formula: C₁₇H₂₁NO₃

SMILES:

OC(=O)C1CC=CCC1C(=O)NCCCc1ccccc1

InChI:

InChI=1/C17H21NO3/c19-16(14-10-4-5-11-15(14)17(20)21)18-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,14-15H,6,9-12H2,(H,18,19)(H,20,21)/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.675 kcal/mol

Physical Properties
Molecular Weight: 287.359 g/mol	logS: -1.72155	SlogP: 2.40237	Reactive groups: 0

Topological Properties
Globularity: 0.0652542	Sterimol/B1: 2.9246	Sterimol/B2: 4.03657	Sterimol/B3: 4.34722
Sterimol/B4: 4.92015	Sterimol/L: 16.0762

Surface and Volume Properties
Accessible surface: 544.247	Positive charged surface: 365.7	Negative charged surface: 178.547	Volume: 288.75
Hydrophobic surface: 420.667	Hydrophilic surface: 123.58

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02917244
PUBCHEM-ZINC02754039