MMsINC Database Search


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MMsINC code: MMs03507533

Type: Neutral
Formula: C₁₀H₂₀O₂

SMILES:

O1C(CO)C(CCCC1(C)C)C

InChI:

InChI=1/C10H20O2/c1-8-5-4-6-10(2,3)12-9(8)7-11/h8-9,11H,4-7H2,1-3H3/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.589 kcal/mol

Physical Properties
Molecular Weight: 172.268 g/mol	logS: -1.34275	SlogP: 1.9625	Reactive groups: 0

Topological Properties
Globularity: 0.277236	Sterimol/B1: 2.96157	Sterimol/B2: 3.65338	Sterimol/B3: 4.07963
Sterimol/B4: 5.75832	Sterimol/L: 9.81678

Surface and Volume Properties
Accessible surface: 368.107	Positive charged surface: 282.013	Negative charged surface: 86.0941	Volume: 187.875
Hydrophobic surface: 268.418	Hydrophilic surface: 99.689

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.