MMsINC Database Search


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MMsINC code: MMs03699708

Type: Neutral
Formula: C₁₁H₂₀O₅

SMILES:

O1C(COC)C(OC12CCCC2O)COC

InChI:

InChI=1/C11H20O5/c1-13-6-8-9(7-14-2)16-11(15-8)5-3-4-10(11)12/h8-10,12H,3-7H2,1-2H3/t8-,9+,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1458 kcal/mol

Physical Properties
Molecular Weight: 232.276 g/mol	logS: -0.91751	SlogP: 0.3043	Reactive groups: 0

Topological Properties
Globularity: 0.176671	Sterimol/B1: 2.55271	Sterimol/B2: 3.50475	Sterimol/B3: 4.16934
Sterimol/B4: 9.20046	Sterimol/L: 11.6985

Surface and Volume Properties
Accessible surface: 469.654	Positive charged surface: 401.261	Negative charged surface: 68.3925	Volume: 224.5
Hydrophobic surface: 390.337	Hydrophilic surface: 79.317

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.