MMsINC Database Search


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MMsINC code: MMs03334201

Type: Neutral
Formula: C₉H₁₈O₃

SMILES:

O1C(OCC1CO)(CCCC)C

InChI:

InChI=1/C9H18O3/c1-3-4-5-9(2)11-7-8(6-10)12-9/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)=35.098 kcal/mol

Physical Properties
Molecular Weight: 174.24 g/mol	logS: -1.76471	SlogP: 1.3005	Reactive groups: 0

Topological Properties
Globularity: 0.104019	Sterimol/B1: 3.14536	Sterimol/B2: 3.5716	Sterimol/B3: 3.64005
Sterimol/B4: 3.84943	Sterimol/L: 13.5068

Surface and Volume Properties
Accessible surface: 402.933	Positive charged surface: 315.491	Negative charged surface: 87.4419	Volume: 186.125
Hydrophobic surface: 294.309	Hydrophilic surface: 108.624

Pharmacophoric Properties
Hydrogen bond donors: 1	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.