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MMsINC code: MMs02947818

Type: Neutral
Formula: C₁₇H₂₃NO₃

SMILES:

OC(=O)C1CCCCC1C(=O)NCc1ccc(cc1)CC

InChI:

InChI=1/C17H23NO3/c1-2-12-7-9-13(10-8-12)11-18-16(19)14-5-3-4-6-15(14)17(20)21/h7-10,14-15H,2-6,11H2,1H3,(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)=25.1124 kcal/mol

Physical Properties
Molecular Weight: 289.375 g/mol	logS: -3.61177	SlogP: 3.02257	Reactive groups: 0

Topological Properties
Globularity: 0.0494223	Sterimol/B1: 3.36784	Sterimol/B2: 3.5841	Sterimol/B3: 4.74877
Sterimol/B4: 4.98488	Sterimol/L: 17.0882

Surface and Volume Properties
Accessible surface: 560.086	Positive charged surface: 385.219	Negative charged surface: 174.867	Volume: 293
Hydrophobic surface: 424.467	Hydrophilic surface: 135.619

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

MMs02947819
PUBCHEM-ZINC02868893