MMsINC Database Search


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MMsINC code: MMs03422196

Type: Neutral
Formula: C₁₂H₁₇O₆P

SMILES:

P(Oc1ccccc1C(OC(C)C)=O)(OCC)(O)=O

InChI:

InChI=1/C12H17O6P/c1-4-16-19(14,15)18-11-8-6-5-7-10(11)12(13)17-9(2)3/h5-9H,4H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.9319 kcal/mol

Physical Properties
Molecular Weight: 288.236 g/mol	logS: -2.5862	SlogP: 1.6973	Reactive groups: 0

Topological Properties
Globularity: 0.0749978	Sterimol/B1: 2.21725	Sterimol/B2: 3.28829	Sterimol/B3: 3.85889
Sterimol/B4: 9.17935	Sterimol/L: 13.5794

Surface and Volume Properties
Accessible surface: 529.939	Positive charged surface: 330.476	Negative charged surface: 199.463	Volume: 258.125
Hydrophobic surface: 367.559	Hydrophilic surface: 162.38

Pharmacophoric Properties
Hydrogen bond donors: 2	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.