MMsINC Database Search


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MMsINC code: MMs02825494

Type: Neutral
Formula: C₁₃H₁₀O₂

SMILES:

o1cccc1\C=C(\C=O)/c1ccccc1

InChI:

InChI=1/C13H10O2/c14-10-12(9-13-7-4-8-15-13)11-5-2-1-3-6-11/h1-10H/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1472 kcal/mol

Physical Properties
Molecular Weight: 198.221 g/mol	logS: -3.42587	SlogP: 3.0191	Reactive groups: 1

Topological Properties
Globularity: 0.0596518	Sterimol/B1: 2.81664	Sterimol/B2: 2.93397	Sterimol/B3: 3.26976
Sterimol/B4: 4.59314	Sterimol/L: 13.6904

Surface and Volume Properties
Accessible surface: 414.681	Positive charged surface: 218.859	Negative charged surface: 195.822	Volume: 199.125
Hydrophobic surface: 359.268	Hydrophilic surface: 55.413

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.