MMsINC Database Search


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MMsINC code: MMs00048948

Type: Neutral
Formula: C₁₀H₁₄O

SMILES:

O=C1C2CC(C2(C)C)C(=C1)C

InChI:

InChI=1/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5769 kcal/mol

Physical Properties
Molecular Weight: 150.221 g/mol	logS: -2.31618	SlogP: 2.1777	Reactive groups: 1

Topological Properties
Globularity: 0.435629	Sterimol/B1: 2.46261	Sterimol/B2: 3.58172	Sterimol/B3: 4.00735
Sterimol/B4: 5.86962	Sterimol/L: 9.58891

Surface and Volume Properties
Accessible surface: 340.734	Positive charged surface: 161.772	Negative charged surface: 104.327	Volume: 163.625
Hydrophobic surface: 263.462	Hydrophilic surface: 77.272

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.