MMsINC Database Search


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MMsINC code: MMs00700776

Type: Neutral
Formula: C₁₂H₁₉O₅P

SMILES:

P(OCC)(OCC)(=O)C(O)c1ccc(OC)cc1

InChI:

InChI=1/C12H19O5P/c1-4-16-18(14,17-5-2)12(13)10-6-8-11(15-3)9-7-10/h6-9,12-13H,4-5H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2315 kcal/mol

Physical Properties
Molecular Weight: 274.253 g/mol	logS: -1.76227	SlogP: 1.9775	Reactive groups: 0

Topological Properties
Globularity: 0.102641	Sterimol/B1: 2.18676	Sterimol/B2: 3.21423	Sterimol/B3: 4.29254
Sterimol/B4: 7.44715	Sterimol/L: 15.8021

Surface and Volume Properties
Accessible surface: 516.845	Positive charged surface: 360.774	Negative charged surface: 156.071	Volume: 256.75
Hydrophobic surface: 392.806	Hydrophilic surface: 124.039

Pharmacophoric Properties
Hydrogen bond donors: 1	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.