MMsINC Database Search


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MMsINC code: MMs02331753

Type: Neutral
Formula: C₉H₈O

SMILES:

O=C(C=C)c1ccccc1

InChI:

InChI=1/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h2-7H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0455 kcal/mol

Physical Properties
Molecular Weight: 132.162 g/mol	logS: -2.18602	SlogP: 2.0553	Reactive groups: 1

Topological Properties
Globularity: 1.27389e-06	Sterimol/B1: 2.09751	Sterimol/B2: 2.10284	Sterimol/B3: 3.82279
Sterimol/B4: 3.89556	Sterimol/L: 11.2027

Surface and Volume Properties
Accessible surface: 324.132	Positive charged surface: 154.562	Negative charged surface: 169.57	Volume: 142.625
Hydrophobic surface: 250.661	Hydrophilic surface: 73.471

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.