MMsINC Database Search


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MMsINC code: MMs03026308

Type: Neutral
Formula: C₇H₁₆O₂

SMILES:

OC(C(CC)CO)CC

InChI:

InChI=1/C7H16O2/c1-3-6(5-8)7(9)4-2/h6-9H,3-5H2,1-2H3/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8912 kcal/mol

Physical Properties
Molecular Weight: 132.203 g/mol	logS: -0.6332	SlogP: 0.7758	Reactive groups: 0

Topological Properties
Globularity: 0.119418	Sterimol/B1: 2.81324	Sterimol/B2: 3.00226	Sterimol/B3: 3.15616
Sterimol/B4: 4.69915	Sterimol/L: 10.7138

Surface and Volume Properties
Accessible surface: 336.571	Positive charged surface: 259.843	Negative charged surface: 76.7277	Volume: 147.875
Hydrophobic surface: 216.35	Hydrophilic surface: 120.221

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