MMsINC Database Search


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MMsINC code: MMs03374098

Type: Neutral
Formula: C₉H₂₀O₄

SMILES:

O(C(C)C)CCOCCOC(O)C

InChI:

InChI=1/C9H20O4/c1-8(2)12-6-4-11-5-7-13-9(3)10/h8-10H,4-7H2,1-3H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2807 kcal/mol

Physical Properties
Molecular Weight: 192.255 g/mol	logS: -0.67828	SlogP: 0.7829	Reactive groups: 0

Topological Properties
Globularity: 0.0901877	Sterimol/B1: 2.176	Sterimol/B2: 2.97214	Sterimol/B3: 3.7406
Sterimol/B4: 6.12796	Sterimol/L: 14.0149

Surface and Volume Properties
Accessible surface: 478.779	Positive charged surface: 386.104	Negative charged surface: 92.6754	Volume: 205.25
Hydrophobic surface: 354.429	Hydrophilic surface: 124.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.