MMsINC Database Search


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MMsINC code: MMs00021778

Type: Neutral
Formula: C₁₀H₁₄O

SMILES:

OC(CCC)c1ccccc1

InChI:

InChI=1/C10H14O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8,10-11H,2,6H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9785 kcal/mol

Physical Properties
Molecular Weight: 150.221 g/mol	logS: -2.2001	SlogP: 2.6156	Reactive groups: 0

Topological Properties
Globularity: 0.104787	Sterimol/B1: 2.1277	Sterimol/B2: 3.48602	Sterimol/B3: 3.78126
Sterimol/B4: 4.26112	Sterimol/L: 12.3983

Surface and Volume Properties
Accessible surface: 367.797	Positive charged surface: 235.253	Negative charged surface: 132.544	Volume: 169.25
Hydrophobic surface: 309.504	Hydrophilic surface: 58.293

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.