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MMsINC code: MMs03006576

Type: Ionized
Formula: C₂₀H₂₂NO₃-

SMILES:

O=C(Nc1cc(ccc1C)C)CC(C(C)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C20H23NO3/c1-13-9-10-14(2)18(11-13)21-19(22)12-17(20(23)24)15(3)16-7-5-4-6-8-16/h4-11,15,17H,12H2,1-3H3,(H,21,22)(H,23,24)/p-1/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4843 kcal/mol

Physical Properties
Molecular Weight: 324.4 g/mol	logS: -4.46064	SlogP: 2.80184	Reactive groups: 0

Topological Properties
Globularity: 0.0654794	Sterimol/B1: 2.28755	Sterimol/B2: 3.16424	Sterimol/B3: 4.45002
Sterimol/B4: 7.44476	Sterimol/L: 16.0381

Surface and Volume Properties
Accessible surface: 583.289	Positive charged surface: 334.048	Negative charged surface: 249.242	Volume: 329.75
Hydrophobic surface: 487.032	Hydrophilic surface: 96.257

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:

MMs03006575
PUBCHEM-ZINC03191754