MMsINC Database Search


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MMsINC code: MMs00022460

Type: Neutral
Formula: C₉H₈O

SMILES:

OC(C#C)c1ccccc1

InChI:

InChI=1/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7,9-10H/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4792 kcal/mol

Physical Properties
Molecular Weight: 132.162 g/mol	logS: -2.07455	SlogP: 1.44871	Reactive groups: 0

Topological Properties
Globularity: 0.183758	Sterimol/B1: 2.34263	Sterimol/B2: 3.22552	Sterimol/B3: 4.12198
Sterimol/B4: 4.65882	Sterimol/L: 10.2153

Surface and Volume Properties
Accessible surface: 329.684	Positive charged surface: 155.373	Negative charged surface: 174.311	Volume: 143.375
Hydrophobic surface: 274.174	Hydrophilic surface: 55.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.