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MMsINC code: MMs00805901

Type: Ionized
Formula: C₁₈H₂₃N₂O₄-

SMILES:

O=C(NC1CCCCC1)c1ccc(NC(=O)CCCC(=O)[O-])cc1

InChI:

InChI=1/C18H24N2O4/c21-16(7-4-8-17(22)23)19-15-11-9-13(10-12-15)18(24)20-14-5-2-1-3-6-14/h9-12,14H,1-8H2,(H,19,21)(H,20,24)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.505 kcal/mol

Physical Properties
Molecular Weight: 331.392 g/mol	logS: -3.42614	SlogP: 1.6078	Reactive groups: 0

Topological Properties
Globularity: 0.0185063	Sterimol/B1: 2.51199	Sterimol/B2: 2.61262	Sterimol/B3: 3.9648
Sterimol/B4: 5.12983	Sterimol/L: 22.2103

Surface and Volume Properties
Accessible surface: 626.473	Positive charged surface: 411.322	Negative charged surface: 215.152	Volume: 323.875
Hydrophobic surface: 442.336	Hydrophilic surface: 184.137

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

search links for this molecule:

Parent related molecule:

MMs00805900
CHEMBRIDGE-ZINC04867550