MMsINC Database Search


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MMsINC code: MMs02383887

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

O=C(CC(=O)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C16H14O2/c1-12(17)11-16(18)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9702 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -4.3368	SlogP: 3.5154	Reactive groups: 1

Topological Properties
Globularity: 0.0059731	Sterimol/B1: 2.37503	Sterimol/B2: 2.37622	Sterimol/B3: 3.34387
Sterimol/B4: 4.95168	Sterimol/L: 16.5466

Surface and Volume Properties
Accessible surface: 478.529	Positive charged surface: 244.982	Negative charged surface: 221.607	Volume: 241.875
Hydrophobic surface: 412.144	Hydrophilic surface: 66.385

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

Ions/Tautomers related molecules

MMs02383888 NCID-ZINC04353667	MMs02383889 NCID-ZINC04353667	MMs02383890 NCID-ZINC04353667
MMs02383891 NCID-ZINC04353667