MMsINC Database Search


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MMsINC code: MMs02792486

Type: Ionized
Formula: C₁₅H₁₃O₂-

SMILES:

O=C([O-])Cc1ccc(cc1)-c1cc(ccc1)C

InChI:

InChI=1/C15H14O2/c1-11-3-2-4-14(9-11)13-7-5-12(6-8-13)10-15(16)17/h2-9H,10H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6839 kcal/mol

Physical Properties
Molecular Weight: 225.267 g/mol	logS: -4.5765	SlogP: 1.95439	Reactive groups: 0

Topological Properties
Globularity: 0.0521934	Sterimol/B1: 2.46158	Sterimol/B2: 2.6428	Sterimol/B3: 3.88914
Sterimol/B4: 5.86688	Sterimol/L: 14.341

Surface and Volume Properties
Accessible surface: 464.083	Positive charged surface: 241.193	Negative charged surface: 218.026	Volume: 229.25
Hydrophobic surface: 376.375	Hydrophilic surface: 87.708

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

MMs02792485
PUBCHEM-ZINC01259876