MMsINC Database Search


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MMsINC code: MMs03172100

Type: Neutral
Formula: C₁₅H₁₂O₂

SMILES:

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

InChI:

InChI=1/C15H12O2/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6497 kcal/mol

Physical Properties
Molecular Weight: 224.259 g/mol	logS: -4.00476	SlogP: 3.3054	Reactive groups: 0

Topological Properties
Globularity: 0.061149	Sterimol/B1: 2.51339	Sterimol/B2: 3.20526	Sterimol/B3: 3.23771
Sterimol/B4: 6.81715	Sterimol/L: 13.2384

Surface and Volume Properties
Accessible surface: 445.094	Positive charged surface: 243.96	Negative charged surface: 201.134	Volume: 227.625
Hydrophobic surface: 426.131	Hydrophilic surface: 18.963

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.