MMsINC Database Search


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MMsINC code: MMs00014784

Type: Ionized
Formula: C₁₅H₂₀NO₄-

SMILES:

O(C(C)(C)C)C(=O)NC(C(C)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C15H21NO4/c1-10(11-8-6-5-7-9-11)12(13(17)18)16-14(19)20-15(2,3)4/h5-10,12H,1-4H3,(H,16,19)(H,17,18)/p-1/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0648 kcal/mol

Physical Properties
Molecular Weight: 278.328 g/mol	logS: -3.10899	SlogP: 1.4333	Reactive groups: 0

Topological Properties
Globularity: 0.0929463	Sterimol/B1: 2.29007	Sterimol/B2: 2.6889	Sterimol/B3: 5.2586
Sterimol/B4: 5.87452	Sterimol/L: 15.83

Surface and Volume Properties
Accessible surface: 526.735	Positive charged surface: 318.545	Negative charged surface: 208.191	Volume: 278.25
Hydrophobic surface: 357.362	Hydrophilic surface: 169.373

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

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:

MMs00014783
ACROSORGANICS-ZINC02579392