MMsINC Database Search


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MMsINC code: MMs02292240

Type: Neutral
Formula: C₉H₁₈O₂

SMILES:

O1CCCC(CO)C1C(C)C

InChI:

InChI=1/C9H18O2/c1-7(2)9-8(6-10)4-3-5-11-9/h7-10H,3-6H2,1-2H3/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1609 kcal/mol

Physical Properties
Molecular Weight: 158.241 g/mol	logS: -0.8901	SlogP: 1.4299	Reactive groups: 0

Topological Properties
Globularity: 0.268485	Sterimol/B1: 2.00415	Sterimol/B2: 4.79182	Sterimol/B3: 4.84425
Sterimol/B4: 4.97512	Sterimol/L: 9.90568

Surface and Volume Properties
Accessible surface: 363.093	Positive charged surface: 291.414	Negative charged surface: 71.6795	Volume: 173.25
Hydrophobic surface: 272.51	Hydrophilic surface: 90.583

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.