MMsINC Database Search


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MMsINC code: MMs02443397

Type: Ionized
Formula: C₁₆H₁₃O₂-

SMILES:

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

InChI:

InChI=1/C16H14O2/c17-16(18)15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12,15H,(H,17,18)/p-1/b12-11-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7206 kcal/mol

Physical Properties
Molecular Weight: 237.278 g/mol	logS: -4.13793	SlogP: 2.2335	Reactive groups: 0

Topological Properties
Globularity: 0.155115	Sterimol/B1: 3.19719	Sterimol/B2: 4.04552	Sterimol/B3: 4.1408
Sterimol/B4: 6.53857	Sterimol/L: 12.4048

Surface and Volume Properties
Accessible surface: 466.697	Positive charged surface: 240.267	Negative charged surface: 226.429	Volume: 243.5
Hydrophobic surface: 379.171	Hydrophilic surface: 87.526

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

MMs02443396
NCID-ZINC05121179