MMsINC Database Search


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MMsINC code: MMs02399552

Type: Neutral
Formula: C₈H₁₆O

SMILES:

OC1CC(CCC1C)C

InChI:

InChI=1/C8H16O/c1-6-3-4-7(2)8(9)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)=14.4286 kcal/mol

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

Topological Properties
Globularity: 0.144859	Sterimol/B1: 2.93534	Sterimol/B2: 2.95714	Sterimol/B3: 3.89758
Sterimol/B4: 4.28104	Sterimol/L: 9.83202

Surface and Volume Properties
Accessible surface: 329.38	Positive charged surface: 259.26	Negative charged surface: 70.1191	Volume: 147.75
Hydrophobic surface: 244.957	Hydrophilic surface: 84.423

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.