MMsINC Database Search


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MMsINC code: MMs03521785

Type: Neutral
Formula: C₁₀H₈O

SMILES:

O=C1C(=C1C)c1ccccc1

InChI:

InChI=1/C10H8O/c1-7-9(10(7)11)8-5-3-2-4-6-8/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.362 kcal/mol

Physical Properties
Molecular Weight: 144.173 g/mol	logS: -2.37099	SlogP: 2.0428	Reactive groups: 0

Topological Properties
Globularity: 0.0962437	Sterimol/B1: 2.45426	Sterimol/B2: 3.10711	Sterimol/B3: 4.32837
Sterimol/B4: 4.34716	Sterimol/L: 11.3704

Surface and Volume Properties
Accessible surface: 361.61	Positive charged surface: 195.347	Negative charged surface: 166.263	Volume: 153
Hydrophobic surface: 295.768	Hydrophilic surface: 65.842

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.