MMsINC Database Search


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MMsINC code: MMs03576352

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

Oc1ccc(cc1C(=O)\C=C/C=C\c1ccccc1)C

InChI:

InChI=1/C18H16O2/c1-14-11-12-18(20)16(13-14)17(19)10-6-5-9-15-7-3-2-4-8-15/h2-13,20H,1H3/b9-5-,10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.202 kcal/mol

Physical Properties
Molecular Weight: 264.324 g/mol	logS: -5.2082	SlogP: 4.15292	Reactive groups: 1

Topological Properties
Globularity: 0.031443	Sterimol/B1: 2.10732	Sterimol/B2: 2.42388	Sterimol/B3: 3.90611
Sterimol/B4: 7.01229	Sterimol/L: 16.2973

Surface and Volume Properties
Accessible surface: 522.493	Positive charged surface: 291.501	Negative charged surface: 230.992	Volume: 269.875
Hydrophobic surface: 458.632	Hydrophilic surface: 63.861

Pharmacophoric Properties
Hydrogen bond donors: 1	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.