MMsINC Database Search


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MMsINC code: MMs03507668

Type: Neutral
Formula: C₁₀H₂₀O

SMILES:

O1CCC(CC1CC(C)C)C

InChI:

InChI=1/C10H20O/c1-8(2)6-10-7-9(3)4-5-11-10/h8-10H,4-7H2,1-3H3/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2723 kcal/mol

Physical Properties
Molecular Weight: 156.269 g/mol	logS: -2.56197	SlogP: 2.8476	Reactive groups: 0

Topological Properties
Globularity: 0.13116	Sterimol/B1: 2.37186	Sterimol/B2: 3.06205	Sterimol/B3: 3.55943
Sterimol/B4: 5.40163	Sterimol/L: 12.1339

Surface and Volume Properties
Accessible surface: 386.377	Positive charged surface: 307.811	Negative charged surface: 78.5659	Volume: 184.375
Hydrophobic surface: 320.578	Hydrophilic surface: 65.799

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

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.