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MMsINC code: MMs01708991

Type: Ionized
Formula: C₁₈H₂₃N₂O₄-

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)CC1(CCCCC1)CC(=O)[O-]

InChI:

InChI=1/C18H24N2O4/c1-13(21)19-14-5-7-15(8-6-14)20-16(22)11-18(12-17(23)24)9-3-2-4-10-18/h5-8H,2-4,9-12H2,1H3,(H,19,21)(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2219 kcal/mol

Physical Properties
Molecular Weight: 331.392 g/mol	logS: -4.49238	SlogP: 2.0641	Reactive groups: 0

Topological Properties
Globularity: 0.0860576	Sterimol/B1: 3.80665	Sterimol/B2: 3.94558	Sterimol/B3: 4.64021
Sterimol/B4: 5.45403	Sterimol/L: 17.4034

Surface and Volume Properties
Accessible surface: 584.337	Positive charged surface: 360.377	Negative charged surface: 223.96	Volume: 322.5
Hydrophobic surface: 422.412	Hydrophilic surface: 161.925

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

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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Parent related molecule:

MMs01708990
ENAMINE-ZINC06880663