MMsINC Database Search


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MMsINC code: MMs02805128

Type: Ionized
Formula: C₁₀H₁₂NO₃-

SMILES:

O=Cc1[nH]c(C)c(CCC(=O)[O-])c1C

InChI:

InChI=1/C10H13NO3/c1-6-8(3-4-10(13)14)7(2)11-9(6)5-12/h5,11H,3-4H2,1-2H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.70261 kcal/mol

Physical Properties
Molecular Weight: 194.21 g/mol	logS: -0.63423	SlogP: 0.12651	Reactive groups: 1

Topological Properties
Globularity: 0.0972158	Sterimol/B1: 1.98831	Sterimol/B2: 2.51598	Sterimol/B3: 3.40362
Sterimol/B4: 7.29714	Sterimol/L: 12.5776

Surface and Volume Properties
Accessible surface: 397.347	Positive charged surface: 228.622	Negative charged surface: 168.725	Volume: 188.375
Hydrophobic surface: 204.018	Hydrophilic surface: 193.329

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

MMs02805127
PUBCHEM-ZINC01433106