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MMsINC code: MMs00841648

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

OC(=O)C1CCCCC1C(=O)N1CCC(=CC1)c1ccccc1

InChI:

InChI=1/C19H23NO3/c21-18(16-8-4-5-9-17(16)19(22)23)20-12-10-15(11-13-20)14-6-2-1-3-7-14/h1-3,6-7,10,16-17H,4-5,8-9,11-13H2,(H,22,23)/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4454 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -3.06281	SlogP: 3.1933	Reactive groups: 0

Topological Properties
Globularity: 0.104829	Sterimol/B1: 2.9754	Sterimol/B2: 4.36286	Sterimol/B3: 4.78228
Sterimol/B4: 5.07891	Sterimol/L: 16.0983

Surface and Volume Properties
Accessible surface: 552.684	Positive charged surface: 378.759	Negative charged surface: 173.926	Volume: 313.75
Hydrophobic surface: 443.677	Hydrophilic surface: 109.007

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00841649
CHEMDIV-ZINC00215316