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MMsINC code: MMs03887419

Type: Ionized
Formula: C₁₉H₂₈NO₅-

SMILES:

O(CCC(C)C)c1ccc(OCC(=O)NC(CC(C)C)C(=O)[O-])cc1

InChI:

InChI=1/C19H29NO5/c1-13(2)9-10-24-15-5-7-16(8-6-15)25-12-18(21)20-17(19(22)23)11-14(3)4/h5-8,13-14,17H,9-12H2,1-4H3,(H,20,21)(H,22,23)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1222 kcal/mol

Physical Properties
Molecular Weight: 350.435 g/mol	logS: -5.03334	SlogP: 1.7711	Reactive groups: 0

Topological Properties
Globularity: 0.042453	Sterimol/B1: 3.02386	Sterimol/B2: 3.93096	Sterimol/B3: 5.22781
Sterimol/B4: 5.93676	Sterimol/L: 20.7945

Surface and Volume Properties
Accessible surface: 682.243	Positive charged surface: 448.83	Negative charged surface: 233.413	Volume: 357.125
Hydrophobic surface: 483.733	Hydrophilic surface: 198.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03887418
PUBCHEM-ZINC06883339