MMsINC Database Search


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MMsINC code: MMs02375398

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

Oc1ccc(cc1)C\C=C\C

InChI:

InChI=1/C10H12O/c1-2-3-4-9-5-7-10(11)8-6-9/h2-3,5-8,11H,4H2,1H3/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6768 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -2.82494	SlogP: 2.51077	Reactive groups: 0

Topological Properties
Globularity: 0.104761	Sterimol/B1: 2.41992	Sterimol/B2: 3.52372	Sterimol/B3: 4.09592
Sterimol/B4: 4.30027	Sterimol/L: 12.4891

Surface and Volume Properties
Accessible surface: 374.064	Positive charged surface: 240.008	Negative charged surface: 134.056	Volume: 165.625
Hydrophobic surface: 299.921	Hydrophilic surface: 74.143

Pharmacophoric Properties
Hydrogen bond donors: 1	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.