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MMsINC code: MMs02812991

Type: Neutral
Formula: C₁₁H₁₄NO₆P

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)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.0076 kcal/mol

Physical Properties
Molecular Weight: 287.208 g/mol	logS: -0.8283	SlogP: -0.3032	Reactive groups: 0

Topological Properties
Globularity: 0.0586226	Sterimol/B1: 2.54374	Sterimol/B2: 3.16434	Sterimol/B3: 3.47205
Sterimol/B4: 6.61655	Sterimol/L: 14.8038

Surface and Volume Properties
Accessible surface: 490.814	Positive charged surface: 260.15	Negative charged surface: 225.945	Volume: 238.75
Hydrophobic surface: 226.901	Hydrophilic surface: 263.913

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02812992
PUBCHEM-ZINC01529676