MMsINC Database Search


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MMsINC code: MMs02350000

Type: Ionized
Formula: C₁₁H₁₂NO₃-

SMILES:

O=C([O-])c1ccc(N(C(C)C)C=O)cc1

InChI:

InChI=1/C11H13NO3/c1-8(2)12(7-13)10-5-3-9(4-6-10)11(14)15/h3-8H,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2825 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -2.26153	SlogP: 0.4213	Reactive groups: 0

Topological Properties
Globularity: 0.0904639	Sterimol/B1: 2.21293	Sterimol/B2: 2.6452	Sterimol/B3: 4.5352
Sterimol/B4: 5.58564	Sterimol/L: 12.4252

Surface and Volume Properties
Accessible surface: 406.752	Positive charged surface: 214.962	Negative charged surface: 191.79	Volume: 200.875
Hydrophobic surface: 234.406	Hydrophilic surface: 172.346

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:

MMs02349999
NCID-ZINC01726297