MMsINC Database Search


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MMsINC code: MMs02880864

Type: Neutral
Formula: C₁₀H₁₄O

SMILES:

O(CC)c1cc(cc(c1)C)C

InChI:

InChI=1/C10H14O/c1-4-11-10-6-8(2)5-9(3)7-10/h5-7H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7377 kcal/mol

Physical Properties
Molecular Weight: 150.221 g/mol	logS: -2.71031	SlogP: 2.70214	Reactive groups: 0

Topological Properties
Globularity: 0.0359352	Sterimol/B1: 2.37518	Sterimol/B2: 2.51344	Sterimol/B3: 3.77004
Sterimol/B4: 5.38837	Sterimol/L: 11.7696

Surface and Volume Properties
Accessible surface: 380.43	Positive charged surface: 254.492	Negative charged surface: 125.937	Volume: 171
Hydrophobic surface: 349.783	Hydrophilic surface: 30.647

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.