MMsINC Database Search


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MMsINC code: MMs02351725

Type: Neutral
Formula: C₁₇H₁₄O₂

SMILES:

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

InChI:

InChI=1/C17H14O2/c1-13(18)12-16(14-8-4-2-5-9-14)17(19)15-10-6-3-7-11-15/h2-12H,1H3/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4973 kcal/mol

Physical Properties
Molecular Weight: 250.297 g/mol	logS: -4.31181	SlogP: 3.5419	Reactive groups: 1

Topological Properties
Globularity: 0.272645	Sterimol/B1: 2.12749	Sterimol/B2: 3.35583	Sterimol/B3: 4.46063
Sterimol/B4: 9.05638	Sterimol/L: 11.8141

Surface and Volume Properties
Accessible surface: 488.79	Positive charged surface: 260.653	Negative charged surface: 228.137	Volume: 257
Hydrophobic surface: 441.731	Hydrophilic surface: 47.059

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.