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MMsINC code: MMs01900477

Type: Neutral
Formula: C₁₁H₁₃O₅P

SMILES:

P(O)(=O)(C(O)c1ccccc1)C1CC(OC1)=O

InChI:

InChI=1/C11H13O5P/c12-10-6-9(7-16-10)17(14,15)11(13)8-4-2-1-3-5-8/h1-5,9,11,13H,6-7H2,(H,14,15)/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.528 kcal/mol

Physical Properties
Molecular Weight: 256.194 g/mol	logS: -0.89666	SlogP: 0.2887	Reactive groups: 0

Topological Properties
Globularity: 0.0970193	Sterimol/B1: 2.7093	Sterimol/B2: 3.53899	Sterimol/B3: 3.64483
Sterimol/B4: 3.88361	Sterimol/L: 14.1961

Surface and Volume Properties
Accessible surface: 434.703	Positive charged surface: 232.467	Negative charged surface: 202.236	Volume: 220
Hydrophobic surface: 278.384	Hydrophilic surface: 156.319

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs01900478
IBS-ZINC04837448