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MMsINC code: MMs03570812

Type: Ionized
Formula: C₁₅H₂₁N₂O₄-

SMILES:

O(C)c1ccccc1CNC(=O)NC(CC(C)C)C(=O)[O-]

InChI:

InChI=1/C15H22N2O4/c1-10(2)8-12(14(18)19)17-15(20)16-9-11-6-4-5-7-13(11)21-3/h4-7,10,12H,8-9H2,1-3H3,(H,18,19)(H2,16,17,20)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.207 kcal/mol

Physical Properties
Molecular Weight: 293.343 g/mol	logS: -3.23832	SlogP: 0.9254	Reactive groups: 1

Topological Properties
Globularity: 0.164406	Sterimol/B1: 3.55181	Sterimol/B2: 3.63576	Sterimol/B3: 4.73518
Sterimol/B4: 6.95759	Sterimol/L: 13.0696

Surface and Volume Properties
Accessible surface: 557.724	Positive charged surface: 371.859	Negative charged surface: 185.865	Volume: 288.625
Hydrophobic surface: 382.858	Hydrophilic surface: 174.866

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03570811
PUBCHEM-ZINC06159709