MMsINC Database Search


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MMsINC code: MMs03504049

Type: Neutral
Formula: C₉H₁₈O

SMILES:

OCC1CC(CC(C1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4009 kcal/mol

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

Topological Properties
Globularity: 0.222261	Sterimol/B1: 2.18017	Sterimol/B2: 2.22426	Sterimol/B3: 4.09971
Sterimol/B4: 5.95482	Sterimol/L: 10.6697

Surface and Volume Properties
Accessible surface: 351.668	Positive charged surface: 278.863	Negative charged surface: 72.8058	Volume: 164.25
Hydrophobic surface: 262.953	Hydrophilic surface: 88.715

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.