MMsINC Database Search


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MMsINC code: MMs00013388

Type: Ionized
Formula: C₁₂H₁₆NO₄S-

SMILES:

s1cc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)[O-]

InChI:

InChI=1/C12H17NO4S/c1-12(2,3)17-11(16)13-9(10(14)15)6-8-4-5-18-7-8/h4-5,7,9H,6H2,1-3H3,(H,13,16)(H,14,15)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6074 kcal/mol

Physical Properties
Molecular Weight: 270.329 g/mol	logS: -2.56097	SlogP: 0.93377	Reactive groups: 0

Topological Properties
Globularity: 0.160717	Sterimol/B1: 2.28942	Sterimol/B2: 4.64658	Sterimol/B3: 4.93254
Sterimol/B4: 6.04808	Sterimol/L: 11.7398

Surface and Volume Properties
Accessible surface: 472.683	Positive charged surface: 264.623	Negative charged surface: 208.06	Volume: 250.5
Hydrophobic surface: 314.958	Hydrophilic surface: 157.725

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:

MMs00013387
ACROSORGANICS-ZINC02379431