MMsINC Database Search


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MMsINC code: MMs02219796

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

O1c2c(cccc2-c2ccccc2)C(O)=C(C)C1=O

InChI:

InChI=1/C16H12O3/c1-10-14(17)13-9-5-8-12(15(13)19-16(10)18)11-6-3-2-4-7-11/h2-9,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4574 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -4.88841	SlogP: 3.5616	Reactive groups: 0

Topological Properties
Globularity: 0.047836	Sterimol/B1: 2.7216	Sterimol/B2: 2.89412	Sterimol/B3: 3.32154
Sterimol/B4: 7.36668	Sterimol/L: 13.2658

Surface and Volume Properties
Accessible surface: 458.331	Positive charged surface: 252.679	Negative charged surface: 201.307	Volume: 241
Hydrophobic surface: 377.108	Hydrophilic surface: 81.223

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.