MMsINC Database Search


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MMsINC code: MMs02398198

Type: Neutral
Formula: C₁₅H₁₂O₂

SMILES:

Oc1cc(ccc1)C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C15H12O2/c16-14-8-4-7-13(11-14)15(17)10-9-12-5-2-1-3-6-12/h1-11,16H/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2901 kcal/mol

Physical Properties
Molecular Weight: 224.259 g/mol	logS: -3.60156	SlogP: 3.2883	Reactive groups: 1

Topological Properties
Globularity: 0.00158051	Sterimol/B1: 2.097	Sterimol/B2: 2.24609	Sterimol/B3: 3.49998
Sterimol/B4: 4.93139	Sterimol/L: 15.2559

Surface and Volume Properties
Accessible surface: 467.573	Positive charged surface: 231.115	Negative charged surface: 236.458	Volume: 225.75
Hydrophobic surface: 380.361	Hydrophilic surface: 87.212

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.