MMsINC Database Search


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MMsINC code: MMs02344670

Type: Ionized
Formula: C₁₁H₁₂NO₃-

SMILES:

O=C([O-])c1cc(C)c(N(C=O)C)c(c1)C

InChI:

InChI=1/C11H13NO3/c1-7-4-9(11(14)15)5-8(2)10(7)12(3)6-13/h4-6H,1-3H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7314 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -1.92805	SlogP: 0.25954	Reactive groups: 0

Topological Properties
Globularity: 0.106047	Sterimol/B1: 2.25315	Sterimol/B2: 2.93634	Sterimol/B3: 3.55841
Sterimol/B4: 7.29505	Sterimol/L: 11.8738

Surface and Volume Properties
Accessible surface: 396.162	Positive charged surface: 222.204	Negative charged surface: 173.958	Volume: 199.875
Hydrophobic surface: 255.301	Hydrophilic surface: 140.861

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02344669
NCID-ZINC01719546