MMsINC Database Search


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MMsINC code: MMs02179502

Type: Neutral
Formula: C₉H₁₈O

SMILES:

OC1(CC(CCC1)C)CC

InChI:

InChI=1/C9H18O/c1-3-9(10)6-4-5-8(2)7-9/h8,10H,3-7H2,1-2H3/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4926 kcal/mol

Physical Properties
Molecular Weight: 142.242 g/mol	logS: -1.90334	SlogP: 2.3376	Reactive groups: 0

Topological Properties
Globularity: 0.162785	Sterimol/B1: 2.93591	Sterimol/B2: 3.28203	Sterimol/B3: 3.47599
Sterimol/B4: 4.58354	Sterimol/L: 10.9537

Surface and Volume Properties
Accessible surface: 341.504	Positive charged surface: 261.793	Negative charged surface: 79.7113	Volume: 163
Hydrophobic surface: 271.123	Hydrophilic surface: 70.381

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.