MMsINC Database Search


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MMsINC code: MMs02823845

Type: Ionized
Formula: C₁₁H₁₂NO₃-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3896 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -2.41528	SlogP: 0.1883	Reactive groups: 0

Topological Properties
Globularity: 0.0425342	Sterimol/B1: 2.44139	Sterimol/B2: 2.89196	Sterimol/B3: 3.47918
Sterimol/B4: 5.2356	Sterimol/L: 13.8092

Surface and Volume Properties
Accessible surface: 420.048	Positive charged surface: 224.552	Negative charged surface: 195.496	Volume: 200
Hydrophobic surface: 252.327	Hydrophilic surface: 167.721

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:

MMs02823844
PUBCHEM-ZINC01845689