MMsINC Database Search


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MMsINC code: MMs02346387

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

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

InChI:

InChI=1/C17H14O3/c1-20-16(18)12-15(13-8-4-2-5-9-13)17(19)14-10-6-3-7-11-14/h2-12H,1H3/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7491 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -4.38127	SlogP: 3.1259	Reactive groups: 1

Topological Properties
Globularity: 0.216944	Sterimol/B1: 2.27037	Sterimol/B2: 3.41631	Sterimol/B3: 4.35117
Sterimol/B4: 8.51863	Sterimol/L: 13.443

Surface and Volume Properties
Accessible surface: 508.982	Positive charged surface: 300.393	Negative charged surface: 208.589	Volume: 262.5
Hydrophobic surface: 455.951	Hydrophilic surface: 53.031

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.