MMsINC Database Search


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MMsINC code: MMs00545379

Type: Neutral
Formula: C₁₁H₁₅O₅P

SMILES:

P1(OCCOc2c(OCCO1)cccc2)(=O)C

InChI:

InChI=1/C11H15O5P/c1-17(12)15-8-6-13-10-4-2-3-5-11(10)14-7-9-16-17/h2-5H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9661 kcal/mol

Physical Properties
Molecular Weight: 258.21 g/mol	logS: -1.65532	SlogP: 1.2437	Reactive groups: 0

Topological Properties
Globularity: 0.106688	Sterimol/B1: 1.969	Sterimol/B2: 4.19229	Sterimol/B3: 4.68831
Sterimol/B4: 4.69545	Sterimol/L: 12.8919

Surface and Volume Properties
Accessible surface: 423.968	Positive charged surface: 268.193	Negative charged surface: 155.775	Volume: 227.5
Hydrophobic surface: 331.669	Hydrophilic surface: 92.299

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.