MMsINC Database Search


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MMsINC code: MMs02617499

Type: Ionized
Formula: C₁₆H₂₂NO₄-

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccc(cc1C)C)C(=O)[O-]

InChI:

InChI=1/C16H23NO4/c1-10-6-7-12(11(2)8-10)9-13(14(18)19)17-15(20)21-16(3,4)5/h6-8,13H,9H2,1-5H3,(H,17,20)(H,18,19)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2204 kcal/mol

Physical Properties
Molecular Weight: 292.355 g/mol	logS: -3.85506	SlogP: 1.48911	Reactive groups: 0

Topological Properties
Globularity: 0.158948	Sterimol/B1: 2.05218	Sterimol/B2: 3.61425	Sterimol/B3: 3.92698
Sterimol/B4: 10.2649	Sterimol/L: 12.6405

Surface and Volume Properties
Accessible surface: 532.41	Positive charged surface: 328.94	Negative charged surface: 203.47	Volume: 295.625
Hydrophobic surface: 375.51	Hydrophilic surface: 156.9

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

MMs02617498
PEPTECH-ZINC04241898