MMsINC Database Search


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MMsINC code: MMs02547119

Type: Ionized
Formula: C₁₃H₁₆NO₅-

SMILES:

O(C)c1cc(C(=O)[O-])c(NC(OC(C)(C)C)=O)cc1

InChI:

InChI=1/C13H17NO5/c1-13(2,3)19-12(17)14-10-6-5-8(18-4)7-9(10)11(15)16/h5-7H,1-4H3,(H,14,17)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.13 kcal/mol

Physical Properties
Molecular Weight: 266.273 g/mol	logS: -2.92565	SlogP: 1.4057	Reactive groups: 0

Topological Properties
Globularity: 0.0447827	Sterimol/B1: 2.37796	Sterimol/B2: 2.4626	Sterimol/B3: 4.91943
Sterimol/B4: 6.80395	Sterimol/L: 15.7695

Surface and Volume Properties
Accessible surface: 502.972	Positive charged surface: 320.383	Negative charged surface: 182.59	Volume: 246.875
Hydrophobic surface: 336.058	Hydrophilic surface: 166.914

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

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:

MMs02547118
OAKWOOD-ZINC02582964