MMsINC Database Search


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MMsINC code: MMs02513140

Type: Neutral
Formula: C₁₁H₁₈O₂

SMILES:

OC1CCCC2(C)C1(CCC2=O)C

InChI:

InChI=1/C11H18O2/c1-10-6-3-4-8(12)11(10,2)7-5-9(10)13/h8,12H,3-7H2,1-2H3/t8-,10+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8433 kcal/mol

Physical Properties
Molecular Weight: 182.263 g/mol	logS: -0.94238	SlogP: 1.9067	Reactive groups: 0

Topological Properties
Globularity: 0.629897	Sterimol/B1: 2.50178	Sterimol/B2: 3.01192	Sterimol/B3: 4.61588
Sterimol/B4: 5.70972	Sterimol/L: 9.06898

Surface and Volume Properties
Accessible surface: 355.827	Positive charged surface: 246.416	Negative charged surface: 109.411	Volume: 188.375
Hydrophobic surface: 258.19	Hydrophilic surface: 97.637

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.