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MMsINC code: MMs03422164

Type: Neutral
Formula: C₁₂H₁₇O₅P

SMILES:

P(OCC)(O)(=O)CC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C12H17O5P/c1-2-17-18(15,16)9-11(12(13)14)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7294 kcal/mol

Physical Properties
Molecular Weight: 272.237 g/mol	logS: -1.1751	SlogP: 1.08157	Reactive groups: 0

Topological Properties
Globularity: 0.0613045	Sterimol/B1: 3.18881	Sterimol/B2: 3.52721	Sterimol/B3: 3.91934
Sterimol/B4: 4.01793	Sterimol/L: 16.3071

Surface and Volume Properties
Accessible surface: 498.074	Positive charged surface: 314.554	Negative charged surface: 183.519	Volume: 245.875
Hydrophobic surface: 343.674	Hydrophilic surface: 154.4

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03422165
PUBCHEM-ZINC05861672