MMsINC Database Search


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MMsINC code: MMs00017994

Type: Ionized
Formula: C₁₃H₂₂NO₄S-

SMILES:

S1CCC(CC1)CC(NC(OC(C)(C)C)=O)C(=O)[O-]

InChI:

InChI=1/C13H23NO4S/c1-13(2,3)18-12(17)14-10(11(15)16)8-9-4-6-19-7-5-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3713 kcal/mol

Physical Properties
Molecular Weight: 288.388 g/mol	logS: -2.90021	SlogP: 1.1629	Reactive groups: 0

Topological Properties
Globularity: 0.175036	Sterimol/B1: 2.73662	Sterimol/B2: 4.65084	Sterimol/B3: 5.00095
Sterimol/B4: 6.31448	Sterimol/L: 12.7443

Surface and Volume Properties
Accessible surface: 515.338	Positive charged surface: 338.261	Negative charged surface: 177.077	Volume: 277.75
Hydrophobic surface: 310.628	Hydrophilic surface: 204.71

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:

MMs00017993
ACROSORGANICS-ZINC04284231