MMsINC Database Search


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MMsINC code: MMs01815543

Type: Neutral
Formula: C₁₁H₂₀O

SMILES:

O1CCC(CC12CCCCC2)C

InChI:

InChI=1/C11H20O/c1-10-5-8-12-11(9-10)6-3-2-4-7-11/h10H,2-9H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2248 kcal/mol

Physical Properties
Molecular Weight: 168.28 g/mol	logS: -2.47369	SlogP: 3.1358	Reactive groups: 0

Topological Properties
Globularity: 0.205489	Sterimol/B1: 2.80677	Sterimol/B2: 2.82271	Sterimol/B3: 3.64317
Sterimol/B4: 4.70162	Sterimol/L: 11.2652

Surface and Volume Properties
Accessible surface: 373.944	Positive charged surface: 305.05	Negative charged surface: 68.8941	Volume: 189.625
Hydrophobic surface: 348.754	Hydrophilic surface: 25.19

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

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.