MMsINC Database Search


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MMsINC code: MMs03385291

Type: Neutral
Formula: C₇H₁₄O₃

SMILES:

O1C(COC1CCC)CO

InChI:

InChI=1/C7H14O3/c1-2-3-7-9-5-6(4-8)10-7/h6-8H,2-5H2,1H3/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6745 kcal/mol

Physical Properties
Molecular Weight: 146.186 g/mol	logS: -0.74705	SlogP: 0.5203	Reactive groups: 0

Topological Properties
Globularity: 0.0760595	Sterimol/B1: 3.02312	Sterimol/B2: 3.05153	Sterimol/B3: 3.07496
Sterimol/B4: 4.0282	Sterimol/L: 12.1014

Surface and Volume Properties
Accessible surface: 356.177	Positive charged surface: 284.032	Negative charged surface: 72.1449	Volume: 150.5
Hydrophobic surface: 258.165	Hydrophilic surface: 98.012

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.