MMsINC Database Search


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MMsINC code: MMs02338114

Type: Ionized
Formula: C₁₅H₁₃O₃-

SMILES:

OC(C(=O)[O-])(c1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C15H14O3/c1-11-6-5-9-13(10-11)15(18,14(16)17)12-7-3-2-4-8-12/h2-10,18H,1H3,(H,16,17)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8795 kcal/mol

Physical Properties
Molecular Weight: 241.266 g/mol	logS: -3.65401	SlogP: 1.29232	Reactive groups: 0

Topological Properties
Globularity: 0.222111	Sterimol/B1: 2.93963	Sterimol/B2: 3.65281	Sterimol/B3: 5.50036
Sterimol/B4: 5.84529	Sterimol/L: 12.9821

Surface and Volume Properties
Accessible surface: 457.331	Positive charged surface: 235.471	Negative charged surface: 221.86	Volume: 236.875
Hydrophobic surface: 364.46	Hydrophilic surface: 92.871

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02338113
NCID-ZINC01710966