MMsINC Database Search


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MMsINC code: MMs03562479

Type: Ionized
Formula: C₁₁H₁₉NO₇P-

SMILES:

P(=O)([O-])(C(CC(OC)=O)C(OC)=O)CN1CCOCC1

InChI:

InChI=1/C11H20NO7P/c1-17-10(13)7-9(11(14)18-2)20(15,16)8-12-3-5-19-6-4-12/h9H,3-8H2,1-2H3,(H,15,16)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4329 kcal/mol

Physical Properties
Molecular Weight: 308.247 g/mol	logS: 0.32371	SlogP: -2.051	Reactive groups: 1

Topological Properties
Globularity: 0.0888659	Sterimol/B1: 2.2209	Sterimol/B2: 3.54697	Sterimol/B3: 3.95005
Sterimol/B4: 6.81606	Sterimol/L: 15.59

Surface and Volume Properties
Accessible surface: 529.589	Positive charged surface: 409.681	Negative charged surface: 119.908	Volume: 267.125
Hydrophobic surface: 404.159	Hydrophilic surface: 125.43

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs03562478
PUBCHEM-ZINC06145250