MMsINC Database Search


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MMsINC code: MMs02870065

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

O(C(=O)c1cc(ccc1)\C=C\C=C\c1ccccc1)C

InChI:

InChI=1/C18H16O2/c1-20-18(19)17-13-7-12-16(14-17)11-6-5-10-15-8-3-2-4-9-15/h2-14H,1H3/b10-5+,11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8507 kcal/mol

Physical Properties
Molecular Weight: 264.324 g/mol	logS: -5.77351	SlogP: 4.1998	Reactive groups: 0

Topological Properties
Globularity: 0.00178784	Sterimol/B1: 2.37508	Sterimol/B2: 2.37531	Sterimol/B3: 3.18455
Sterimol/B4: 5.97785	Sterimol/L: 19.5457

Surface and Volume Properties
Accessible surface: 550.25	Positive charged surface: 314.192	Negative charged surface: 236.058	Volume: 277.375
Hydrophobic surface: 508.692	Hydrophilic surface: 41.558

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