MMsINC Database Search


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MMsINC code: MMs00025230

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

OC(C(C)=C)c1ccccc1

InChI:

InChI=1/C10H12O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-7,10-11H,1H2,2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4184 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -1.66908	SlogP: 2.3916	Reactive groups: 0

Topological Properties
Globularity: 0.175398	Sterimol/B1: 2.27019	Sterimol/B2: 2.54951	Sterimol/B3: 4.62693
Sterimol/B4: 4.89289	Sterimol/L: 10.3851

Surface and Volume Properties
Accessible surface: 347.969	Positive charged surface: 190.534	Negative charged surface: 157.435	Volume: 164.125
Hydrophobic surface: 273.915	Hydrophilic surface: 74.054

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.