MMsINC Database Search


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MMsINC code: MMs02441168

Type: Neutral
Formula: C₁₁H₂₀O₂

SMILES:

O(CC1C2CC(CC2)C1COC)C

InChI:

InChI=1/C11H20O2/c1-12-6-10-8-3-4-9(5-8)11(10)7-13-2/h8-11H,3-7H2,1-2H3/t8-,9+,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.174 kcal/mol

Physical Properties
Molecular Weight: 184.279 g/mol	logS: -2.02448	SlogP: 1.9415	Reactive groups: 0

Topological Properties
Globularity: 0.200632	Sterimol/B1: 3.34844	Sterimol/B2: 3.71032	Sterimol/B3: 3.95804
Sterimol/B4: 6.13472	Sterimol/L: 11.1648

Surface and Volume Properties
Accessible surface: 414.478	Positive charged surface: 368.252	Negative charged surface: 46.2261	Volume: 203
Hydrophobic surface: 404.103	Hydrophilic surface: 10.375

Pharmacophoric Properties
Hydrogen bond donors: 0	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.