MMsINC Database Search


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MMsINC code: MMs00052695

Type: Ionized
Formula: C₁₅H₁₁O₃-

SMILES:

O=C(C)c1ccc(cc1)-c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C15H12O3/c1-10(16)11-5-7-12(8-6-11)13-3-2-4-14(9-13)15(17)18/h2-9H,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3511 kcal/mol

Physical Properties
Molecular Weight: 239.25 g/mol	logS: -4.35338	SlogP: 1.9197	Reactive groups: 0

Topological Properties
Globularity: 0.0355968	Sterimol/B1: 2.5694	Sterimol/B2: 3.01876	Sterimol/B3: 3.9121
Sterimol/B4: 4.81549	Sterimol/L: 15.1351

Surface and Volume Properties
Accessible surface: 462.059	Positive charged surface: 215.691	Negative charged surface: 240.058	Volume: 233.375
Hydrophobic surface: 330.012	Hydrophilic surface: 132.047

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00052694
APOLLO-ZINC02525598