MMsINC Database Search


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MMsINC code: MMs02335790

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

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

InChI:

InChI=1/C17H14O3/c1-20-16(17(19)14-10-6-3-7-11-14)12-15(18)13-8-4-2-5-9-13/h2-12H,1H3/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.097 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -4.38127	SlogP: 3.2825	Reactive groups: 1

Topological Properties
Globularity: 0.121757	Sterimol/B1: 2.47491	Sterimol/B2: 3.80304	Sterimol/B3: 4.67215
Sterimol/B4: 8.08379	Sterimol/L: 14.3939

Surface and Volume Properties
Accessible surface: 506.657	Positive charged surface: 287.666	Negative charged surface: 218.992	Volume: 263.5
Hydrophobic surface: 449.248	Hydrophilic surface: 57.409

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.