MMsINC Database Search


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MMsINC code: MMs02543003

Type: Ionized
Formula: C₁₆H₁₅O₄-

SMILES:

O(Cc1ccc(cc1)C(=O)[O-])c1ccc(OCC)cc1

InChI:

InChI=1/C16H16O4/c1-2-19-14-7-9-15(10-8-14)20-11-12-3-5-13(6-4-12)16(17)18/h3-10H,2,11H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8547 kcal/mol

Physical Properties
Molecular Weight: 271.292 g/mol	logS: -3.8106	SlogP: 2.2942	Reactive groups: 0

Topological Properties
Globularity: 0.0420493	Sterimol/B1: 3.35719	Sterimol/B2: 3.63509	Sterimol/B3: 3.65831
Sterimol/B4: 4.06376	Sterimol/L: 18.7662

Surface and Volume Properties
Accessible surface: 542.198	Positive charged surface: 303.82	Negative charged surface: 238.378	Volume: 263.625
Hydrophobic surface: 415.322	Hydrophilic surface: 126.876

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02543002
OAKWOOD-ZINC00464060