MMsINC Database Search


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MMsINC code: MMs03780881

Type: Neutral
Formula: C₈H₉O₅P

SMILES:

P(Oc1ccc(cc1)C)(O)(=O)C(O)=O

InChI:

InChI=1/C8H9O5P/c1-6-2-4-7(5-3-6)13-14(11,12)8(9)10/h2-5H,1H3,(H,9,10)(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.496 kcal/mol

Physical Properties
Molecular Weight: 216.129 g/mol	logS: -1.494	SlogP: 1.16702	Reactive groups: 0

Topological Properties
Globularity: 0.0468889	Sterimol/B1: 2.78542	Sterimol/B2: 3.42714	Sterimol/B3: 3.56908
Sterimol/B4: 3.72359	Sterimol/L: 13.4486

Surface and Volume Properties
Accessible surface: 399.055	Positive charged surface: 200.046	Negative charged surface: 199.009	Volume: 177.875
Hydrophobic surface: 216.722	Hydrophilic surface: 182.333

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.