MMsINC Database Search


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MMsINC code: MMs02812989

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)=-18.6841 kcal/mol

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

Topological Properties
Globularity: 0.0565625	Sterimol/B1: 2.53672	Sterimol/B2: 2.96453	Sterimol/B3: 3.81845
Sterimol/B4: 6.7544	Sterimol/L: 14.8674

Surface and Volume Properties
Accessible surface: 490.252	Positive charged surface: 262.266	Negative charged surface: 223.838	Volume: 238
Hydrophobic surface: 223.994	Hydrophilic surface: 266.258

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

MMs02812990
PUBCHEM-ZINC01529675