MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02814163

Type: Ionized
Formula: C₁₀H₁₂O₅P-

SMILES:

P(O)(O)(=O)CC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C10H13O5P/c11-10(12)9(7-16(13,14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)(H2,13,14,15)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-63.8398 kcal/mol

Physical Properties
Molecular Weight: 243.175 g/mol	logS: -0.76316	SlogP: -1.29733	Reactive groups: 0

Topological Properties
Globularity: 0.180164	Sterimol/B1: 3.5637	Sterimol/B2: 3.76977	Sterimol/B3: 4.00428
Sterimol/B4: 5.81557	Sterimol/L: 12.0107

Surface and Volume Properties
Accessible surface: 419.076	Positive charged surface: 205.093	Negative charged surface: 213.983	Volume: 205.75
Hydrophobic surface: 232.301	Hydrophilic surface: 186.775

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02814162
PUBCHEM-ZINC01546334