MMsINC Database Search


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MMsINC code: MMs02406129

Type: Neutral
Formula: C₈H₁₆O

SMILES:

OC1CCC(CC1C)C

InChI:

InChI=1/C8H16O/c1-6-3-4-8(9)7(2)5-6/h6-9H,3-5H2,1-2H3/t6-,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1433 kcal/mol

Physical Properties
Molecular Weight: 128.215 g/mol	logS: -1.57613	SlogP: 1.8034	Reactive groups: 0

Topological Properties
Globularity: 0.229498	Sterimol/B1: 2.90075	Sterimol/B2: 2.94135	Sterimol/B3: 3.33146
Sterimol/B4: 5.18775	Sterimol/L: 9.72209

Surface and Volume Properties
Accessible surface: 324.988	Positive charged surface: 257.229	Negative charged surface: 67.7598	Volume: 147.5
Hydrophobic surface: 246.923	Hydrophilic surface: 78.065

Pharmacophoric Properties
Hydrogen bond donors: 1	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.