MMsINC Database Search


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MMsINC code: MMs02305238

Type: Neutral
Formula: C₉H₁₆O

SMILES:

OCC1CC2CC1(CC2)C

InChI:

InChI=1/C9H16O/c1-9-3-2-7(5-9)4-8(9)6-10/h7-8,10H,2-6H2,1H3/t7-,8+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5693 kcal/mol

Physical Properties
Molecular Weight: 140.226 g/mol	logS: -2.49077	SlogP: 1.805	Reactive groups: 0

Topological Properties
Globularity: 0.325451	Sterimol/B1: 2.1765	Sterimol/B2: 3.43052	Sterimol/B3: 3.48724
Sterimol/B4: 5.96227	Sterimol/L: 9.85848

Surface and Volume Properties
Accessible surface: 330.255	Positive charged surface: 257.01	Negative charged surface: 73.2454	Volume: 157.625
Hydrophobic surface: 262.972	Hydrophilic surface: 67.283

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.