MMsINC Database Search


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MMsINC code: MMs03428254

Type: Ionized
Formula: C₁₁H₁₂NO₃-

SMILES:

O=C(N(CC(=O)[O-])c1ccccc1C)C

InChI:

InChI=1/C11H13NO3/c1-8-5-3-4-6-10(8)12(9(2)13)7-11(14)15/h3-6H,7H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1996 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -1.9051	SlogP: 0.09782	Reactive groups: 0

Topological Properties
Globularity: 0.278234	Sterimol/B1: 2.32116	Sterimol/B2: 2.45591	Sterimol/B3: 4.92772
Sterimol/B4: 6.41049	Sterimol/L: 11.0074

Surface and Volume Properties
Accessible surface: 397.962	Positive charged surface: 205.808	Negative charged surface: 192.154	Volume: 200
Hydrophobic surface: 286.347	Hydrophilic surface: 111.615

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:

MMs03428253
PUBCHEM-ZINC05884740