MMsINC Database Search


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MMsINC code: MMs03219343

Type: Neutral
Formula: C₁₁H₁₈O

SMILES:

O=C(C)C1(CC(C=CC1)(C)C)C

InChI:

InChI=1/C11H18O/c1-9(12)11(4)7-5-6-10(2,3)8-11/h5-6H,7-8H2,1-4H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3407 kcal/mol

Physical Properties
Molecular Weight: 166.264 g/mol	logS: -1.85166	SlogP: 2.9579	Reactive groups: 0

Topological Properties
Globularity: 0.464182	Sterimol/B1: 2.19516	Sterimol/B2: 3.46114	Sterimol/B3: 4.64842
Sterimol/B4: 5.92521	Sterimol/L: 9.55781

Surface and Volume Properties
Accessible surface: 356.796	Positive charged surface: 241.634	Negative charged surface: 115.162	Volume: 184.75
Hydrophobic surface: 267.879	Hydrophilic surface: 88.917

Pharmacophoric Properties
Hydrogen bond donors: 0	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.