MMsINC Database Search


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MMsINC code: MMs03728462

Type: Neutral
Formula: C₇H₁₄O₃

SMILES:

O1C(CC(OC1C)C)CO

InChI:

InChI=1/C7H14O3/c1-5-3-7(4-8)10-6(2)9-5/h5-8H,3-4H2,1-2H3/t5-,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2739 kcal/mol

Physical Properties
Molecular Weight: 146.186 g/mol	logS: -0.55904	SlogP: 0.5187	Reactive groups: 0

Topological Properties
Globularity: 0.160844	Sterimol/B1: 2.21687	Sterimol/B2: 2.7954	Sterimol/B3: 3.17481
Sterimol/B4: 5.82043	Sterimol/L: 10.6688

Surface and Volume Properties
Accessible surface: 338.085	Positive charged surface: 259.608	Negative charged surface: 78.477	Volume: 146.25
Hydrophobic surface: 220.342	Hydrophilic surface: 117.743

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.