MMsINC Database Search


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MMsINC code: MMs03422163

Type: Ionized
Formula: C₁₂H₁₆O₅P-

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)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-35.2127 kcal/mol

Physical Properties
Molecular Weight: 271.229 g/mol	logS: -1.43555	SlogP: -0.25313	Reactive groups: 0

Topological Properties
Globularity: 0.0611032	Sterimol/B1: 2.79481	Sterimol/B2: 3.80033	Sterimol/B3: 3.84785
Sterimol/B4: 5.13514	Sterimol/L: 16.0955

Surface and Volume Properties
Accessible surface: 488.599	Positive charged surface: 279.858	Negative charged surface: 208.741	Volume: 244.5
Hydrophobic surface: 348.753	Hydrophilic surface: 139.846

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03422162
PUBCHEM-ZINC05861671