MMsINC Database Search


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MMsINC code: MMs03151492

Type: Ionized
Formula: C₁₁H₁₂NO₃-

SMILES:

O=C(NCC(=O)[O-])CCc1ccccc1

InChI:

InChI=1/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(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)=29.6862 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -1.73069	SlogP: -0.51473	Reactive groups: 0

Topological Properties
Globularity: 0.0820643	Sterimol/B1: 3.27171	Sterimol/B2: 3.6161	Sterimol/B3: 3.75844
Sterimol/B4: 4.41169	Sterimol/L: 15.2123

Surface and Volume Properties
Accessible surface: 433.871	Positive charged surface: 244.581	Negative charged surface: 189.289	Volume: 201.625
Hydrophobic surface: 290.1	Hydrophilic surface: 143.771

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:

MMs03151491
PUBCHEM-ZINC04672223