MMsINC Database Search


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MMsINC code: MMs00483523

Type: Ionized
Formula: C₁₆H₂₂NO₅-

SMILES:

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

InChI:

InChI=1/C16H23NO5/c1-5-21-12-8-6-11(7-9-12)10-13(14(18)19)17-15(20)22-16(2,3)4/h6-9,13H,5,10H2,1-4H3,(H,17,20)(H,18,19)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3214 kcal/mol

Physical Properties
Molecular Weight: 308.354 g/mol	logS: -3.28481	SlogP: 1.27097	Reactive groups: 0

Topological Properties
Globularity: 0.128678	Sterimol/B1: 3.52909	Sterimol/B2: 3.811	Sterimol/B3: 4.44026
Sterimol/B4: 7.82355	Sterimol/L: 13.8109

Surface and Volume Properties
Accessible surface: 555.886	Positive charged surface: 363.386	Negative charged surface: 192.5	Volume: 303.125
Hydrophobic surface: 372.362	Hydrophilic surface: 183.524

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00483522
BACHEM-ZINC02539213