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MMsINC code: MMs02376825

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

OC(=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)/b12-11+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7605 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -3.87748	SlogP: 3.5682	Reactive groups: 0

Topological Properties
Globularity: 0.158248	Sterimol/B1: 3.27336	Sterimol/B2: 3.50453	Sterimol/B3: 4.089
Sterimol/B4: 5.60019	Sterimol/L: 13.7416

Surface and Volume Properties
Accessible surface: 489.647	Positive charged surface: 257.643	Negative charged surface: 232.004	Volume: 245.25
Hydrophobic surface: 399.549	Hydrophilic surface: 90.098

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

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Ions/Tautomers related molecules

MMs02376826
NCID-ZINC01872803