MMsINC Database Search


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MMsINC code: MMs02327643

Type: Neutral
Formula: C₉H₁₈O₂

SMILES:

OC(CC(=O)CC(C)C)CC

InChI:

InChI=1/C9H18O2/c1-4-8(10)6-9(11)5-7(2)3/h7-8,10H,4-6H2,1-3H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5613 kcal/mol

Physical Properties
Molecular Weight: 158.241 g/mol	logS: -1.36982	SlogP: 1.7626	Reactive groups: 1

Topological Properties
Globularity: 0.0635611	Sterimol/B1: 2.59202	Sterimol/B2: 3.26394	Sterimol/B3: 3.31621
Sterimol/B4: 3.48735	Sterimol/L: 13.4637

Surface and Volume Properties
Accessible surface: 393.152	Positive charged surface: 290.1	Negative charged surface: 103.052	Volume: 178.5
Hydrophobic surface: 277.052	Hydrophilic surface: 116.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.