MMsINC Database Search


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MMsINC code: MMs02408323

Type: Neutral
Formula: C₉H₂₀O₂

SMILES:

OC(C(C(O)CC)C)CCC

InChI:

InChI=1/C9H20O2/c1-4-6-9(11)7(3)8(10)5-2/h7-11H,4-6H2,1-3H3/t7-,8+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7092 kcal/mol

Physical Properties
Molecular Weight: 160.257 g/mol	logS: -1.16218	SlogP: 1.5544	Reactive groups: 0

Topological Properties
Globularity: 0.103193	Sterimol/B1: 2.79405	Sterimol/B2: 3.12528	Sterimol/B3: 3.68343
Sterimol/B4: 3.79452	Sterimol/L: 13.4483

Surface and Volume Properties
Accessible surface: 385.757	Positive charged surface: 284.911	Negative charged surface: 100.846	Volume: 182.75
Hydrophobic surface: 266.694	Hydrophilic surface: 119.063

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.