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MMsINC code: MMs02359367

Type: Ionized
Formula: C₁₇H₂₂NO₃-

SMILES:

O=C(NCc1cc(ccc1C)C)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C17H23NO3/c1-11-7-8-12(2)13(9-11)10-18-16(19)14-5-3-4-6-15(14)17(20)21/h7-9,14-15H,3-6,10H2,1-2H3,(H,18,19)(H,20,21)/p-1/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0022 kcal/mol

Physical Properties
Molecular Weight: 288.367 g/mol	logS: -3.83092	SlogP: 1.74234	Reactive groups: 0

Topological Properties
Globularity: 0.0777071	Sterimol/B1: 2.71619	Sterimol/B2: 3.17638	Sterimol/B3: 3.98909
Sterimol/B4: 7.37732	Sterimol/L: 14.7159

Surface and Volume Properties
Accessible surface: 535.374	Positive charged surface: 346.456	Negative charged surface: 188.918	Volume: 291.625
Hydrophobic surface: 443.013	Hydrophilic surface: 92.361

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02359366
NCID-ZINC01740989