MMsINC Database Search


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MMsINC code: MMs00010064

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

OC(CC=C)c1ccccc1

InChI:

InChI=1/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h2-5,7-8,10-11H,1,6H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1926 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -1.8475	SlogP: 2.3916	Reactive groups: 0

Topological Properties
Globularity: 0.073902	Sterimol/B1: 2.22586	Sterimol/B2: 3.46391	Sterimol/B3: 3.88804
Sterimol/B4: 4.01745	Sterimol/L: 12.3854

Surface and Volume Properties
Accessible surface: 362.46	Positive charged surface: 206.76	Negative charged surface: 155.701	Volume: 164.625
Hydrophobic surface: 277.514	Hydrophilic surface: 84.946

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.