MMsINC Database Search


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MMsINC code: MMs00547377

Type: Neutral
Formula: C₁₃H₁₀O₂

SMILES:

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

InChI:

InChI=1/C13H10O2/c14-13(11-5-2-1-3-6-11)9-8-12-7-4-10-15-12/h1-10H/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7225 kcal/mol

Physical Properties
Molecular Weight: 198.221 g/mol	logS: -3.71508	SlogP: 3.1757	Reactive groups: 1

Topological Properties
Globularity: 1.44413e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.099	Sterimol/B3: 3.30162
Sterimol/B4: 4.95144	Sterimol/L: 14.5071

Surface and Volume Properties
Accessible surface: 428.975	Positive charged surface: 200.475	Negative charged surface: 228.5	Volume: 199.875
Hydrophobic surface: 387.079	Hydrophilic surface: 41.896

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.