MMsINC Database Search


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MMsINC code: MMs02028268

Type: Neutral
Formula: C₁₀H₁₈O₂

SMILES:

OC1CC2C(C)(C)C1(CC2O)C

InChI:

InChI=1/C10H18O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-8,11-12H,4-5H2,1-3H3/t6-,7-,8+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0402 kcal/mol

Physical Properties
Molecular Weight: 170.252 g/mol	logS: -1.47332	SlogP: 1.1643	Reactive groups: 0

Topological Properties
Globularity: 0.686968	Sterimol/B1: 1.969	Sterimol/B2: 3.14338	Sterimol/B3: 4.95068
Sterimol/B4: 6.5073	Sterimol/L: 9.13042

Surface and Volume Properties
Accessible surface: 350.66	Positive charged surface: 263.871	Negative charged surface: 86.7884	Volume: 179.625
Hydrophobic surface: 218.975	Hydrophilic surface: 131.685

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.