MMsINC Database Search


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MMsINC code: MMs00780856

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

O=C(\C=C/C(=O)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H16O2/c1-13-3-7-15(8-4-13)17(19)11-12-18(20)16-9-5-14(2)6-10-16/h3-12H,1-2H3/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.033 kcal/mol

Physical Properties
Molecular Weight: 264.324 g/mol	logS: -5.2427	SlogP: 3.92524	Reactive groups: 1

Topological Properties
Globularity: 0.0157915	Sterimol/B1: 2.67323	Sterimol/B2: 3.20737	Sterimol/B3: 3.47036
Sterimol/B4: 4.03971	Sterimol/L: 18.1324

Surface and Volume Properties
Accessible surface: 529.537	Positive charged surface: 282.375	Negative charged surface: 247.163	Volume: 274
Hydrophobic surface: 483.949	Hydrophilic surface: 45.588

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

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Ions/Tautomers related molecules: no related molecules available.