MMsINC Database Search


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MMsINC code: MMs03250461

Type: Neutral
Formula: C₁₁H₂₀O₂

SMILES:

O(C=O)C1CC(CCC1C(C)C)C

InChI:

InChI=1/C11H20O2/c1-8(2)10-5-4-9(3)6-11(10)13-7-12/h7-11H,4-6H2,1-3H3/t9-,10+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8519 kcal/mol

Physical Properties
Molecular Weight: 184.279 g/mol	logS: -3.11356	SlogP: 2.6202	Reactive groups: 0

Topological Properties
Globularity: 0.179721	Sterimol/B1: 3.0001	Sterimol/B2: 3.34045	Sterimol/B3: 4.11054
Sterimol/B4: 5.63581	Sterimol/L: 11.012

Surface and Volume Properties
Accessible surface: 397.715	Positive charged surface: 281.526	Negative charged surface: 116.189	Volume: 203.375
Hydrophobic surface: 273.999	Hydrophilic surface: 123.716

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.