MMsINC Database Search


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MMsINC code: MMs02984530

Type: Ionized
Formula: C₁₅H₁₅NO₄

SMILES:

O(CC(O)C[n+]1cc(ccc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H15NO4/c17-13(11-20-14-6-2-1-3-7-14)10-16-8-4-5-12(9-16)15(18)19/h1-9,13,17H,10-11H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4297 kcal/mol

Physical Properties
Molecular Weight: 273.288 g/mol	logS: -1.86839	SlogP: 0.0439	Reactive groups: 0

Topological Properties
Globularity: 0.0660147	Sterimol/B1: 3.42473	Sterimol/B2: 3.51726	Sterimol/B3: 3.94449
Sterimol/B4: 4.31726	Sterimol/L: 17.3075

Surface and Volume Properties
Accessible surface: 521.784	Positive charged surface: 312.322	Negative charged surface: 209.462	Volume: 261.5
Hydrophobic surface: 367.877	Hydrophilic surface: 153.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 1
Chiral centers: 1

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:

MMs02984529
PUBCHEM-ZINC03040244