MMsINC Database Search


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MMsINC code: MMs01771595

Type: Neutral
Formula: C₁₁H₂₀O

SMILES:

OC1(C2CC(C1)C(C)(C)C2C)C

InChI:

InChI=1/C11H20O/c1-7-9-5-8(10(7,2)3)6-11(9,4)12/h7-9,12H,5-6H2,1-4H3/t7-,8+,9+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6771 kcal/mol

Physical Properties
Molecular Weight: 168.28 g/mol	logS: -2.83174	SlogP: 2.4395	Reactive groups: 0

Topological Properties
Globularity: 0.469013	Sterimol/B1: 2.39339	Sterimol/B2: 2.54958	Sterimol/B3: 4.77898
Sterimol/B4: 5.85642	Sterimol/L: 9.56218

Surface and Volume Properties
Accessible surface: 357.206	Positive charged surface: 256.364	Negative charged surface: 100.842	Volume: 186.625
Hydrophobic surface: 253.681	Hydrophilic surface: 103.525

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.