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MMsINC code: MMs02812994

Type: Ionized
Formula: C₁₁H₁₂NO₆P-2

SMILES:

P(OCC(O)C(O)c1c2c([nH]c1)cccc2)(=O)([O-])[O-]

InChI:

InChI=1/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/p-2/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5771 kcal/mol

Physical Properties
Molecular Weight: 285.192 g/mol	logS: -0.97134	SlogP: -1.5672	Reactive groups: 0

Topological Properties
Globularity: 0.0790037	Sterimol/B1: 2.5451	Sterimol/B2: 2.90665	Sterimol/B3: 4.05126
Sterimol/B4: 6.95475	Sterimol/L: 13.4932

Surface and Volume Properties
Accessible surface: 466.992	Positive charged surface: 215.178	Negative charged surface: 247.094	Volume: 231.75
Hydrophobic surface: 229.056	Hydrophilic surface: 237.936

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 3	Basic groups: 0
Chiral centers: 2

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:

MMs02812993
PUBCHEM-ZINC01529677