MMsINC Database Search


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MMsINC code: MMs01885605

Type: Neutral
Formula: C₉H₁₈O

SMILES:

OCC1CCC(CC1C)C

InChI:

InChI=1/C9H18O/c1-7-3-4-9(6-10)8(2)5-7/h7-10H,3-6H2,1-2H3/t7-,8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9999 kcal/mol

Physical Properties
Molecular Weight: 142.242 g/mol	logS: -2.59281	SlogP: 2.051	Reactive groups: 0

Topological Properties
Globularity: 0.130761	Sterimol/B1: 2.79161	Sterimol/B2: 3.00557	Sterimol/B3: 3.91049
Sterimol/B4: 4.56758	Sterimol/L: 10.6495

Surface and Volume Properties
Accessible surface: 350.963	Positive charged surface: 280.74	Negative charged surface: 70.2233	Volume: 165.625
Hydrophobic surface: 261.957	Hydrophilic surface: 89.006

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.