MMsINC Database Search


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MMsINC code: MMs02219257

Type: Ionized
Formula: C₁₅H₁₃O₃-

SMILES:

O(C(C(=O)[O-])C)c1ccccc1-c1ccccc1

InChI:

InChI=1/C15H14O3/c1-11(15(16)17)18-14-10-6-5-9-13(14)12-7-3-2-4-8-12/h2-11H,1H3,(H,16,17)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2737 kcal/mol

Physical Properties
Molecular Weight: 241.266 g/mol	logS: -4.44514	SlogP: 1.8708	Reactive groups: 0

Topological Properties
Globularity: 0.136336	Sterimol/B1: 2.26802	Sterimol/B2: 3.8132	Sterimol/B3: 4.86052
Sterimol/B4: 7.6603	Sterimol/L: 11.7107

Surface and Volume Properties
Accessible surface: 459.369	Positive charged surface: 234.649	Negative charged surface: 221.626	Volume: 239.25
Hydrophobic surface: 366.045	Hydrophilic surface: 93.324

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs02219256
NCID-ZINC01555593