MMsINC Database Search


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MMsINC code: MMs02370807

Type: Neutral
Formula: C₈H₁₈O₃

SMILES:

OC(CCC(O)C)CCCO

InChI:

InChI=1/C8H18O3/c1-7(10)4-5-8(11)3-2-6-9/h7-11H,2-6H2,1H3/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5248 kcal/mol

Physical Properties
Molecular Weight: 162.229 g/mol	logS: -0.11721	SlogP: 0.2808	Reactive groups: 0

Topological Properties
Globularity: 0.0638083	Sterimol/B1: 2.28296	Sterimol/B2: 2.42508	Sterimol/B3: 3.71758
Sterimol/B4: 3.74672	Sterimol/L: 14.4013

Surface and Volume Properties
Accessible surface: 402.575	Positive charged surface: 317.286	Negative charged surface: 85.2895	Volume: 176.25
Hydrophobic surface: 246.875	Hydrophilic surface: 155.7

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.