MMsINC Database Search


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MMsINC code: MMs00022770

Type: Neutral
Formula: C₉H₈O

SMILES:

O(CC#C)c1ccccc1

InChI:

InChI=1/C9H8O/c1-2-8-10-9-6-4-3-5-7-9/h1,3-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3552 kcal/mol

Physical Properties
Molecular Weight: 132.162 g/mol	logS: -2.35391	SlogP: 1.69861	Reactive groups: 0

Topological Properties
Globularity: 0.0124783	Sterimol/B1: 2.3743	Sterimol/B2: 2.37581	Sterimol/B3: 3.49422
Sterimol/B4: 4.1621	Sterimol/L: 12.4468

Surface and Volume Properties
Accessible surface: 344.516	Positive charged surface: 161.82	Negative charged surface: 182.697	Volume: 145
Hydrophobic surface: 306.559	Hydrophilic surface: 37.957

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.