MMsINC Database Search


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MMsINC code: MMs01900478

Type: Ionized
Formula: C₁₁H₁₂O₅P-

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)/p-1/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1789 kcal/mol

Physical Properties
Molecular Weight: 255.186 g/mol	logS: -0.96818	SlogP: -0.3433	Reactive groups: 0

Topological Properties
Globularity: 0.0549881	Sterimol/B1: 2.79694	Sterimol/B2: 3.50751	Sterimol/B3: 3.83284
Sterimol/B4: 4.2489	Sterimol/L: 14.6431

Surface and Volume Properties
Accessible surface: 429.37	Positive charged surface: 221.113	Negative charged surface: 208.257	Volume: 216.875
Hydrophobic surface: 284.027	Hydrophilic surface: 145.343

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01900477
IBS-ZINC04837448