MMsINC Database Search


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MMsINC code: MMs03337016

Type: Neutral
Formula: C₁₃H₁₉O₅PS

SMILES:

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

InChI:

InChI=1/C13H19O5PS/c1-4-15-13(14)11-7-9-12(10-8-11)18-19(20,16-5-2)17-6-3/h7-10H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8095 kcal/mol

Physical Properties
Molecular Weight: 318.33 g/mol	logS: -4.18466	SlogP: 3.5396	Reactive groups: 0

Topological Properties
Globularity: 0.0372995	Sterimol/B1: 3.23544	Sterimol/B2: 3.98777	Sterimol/B3: 4.49361
Sterimol/B4: 5.65683	Sterimol/L: 18.0147

Surface and Volume Properties
Accessible surface: 572.672	Positive charged surface: 366.282	Negative charged surface: 206.39	Volume: 289.875
Hydrophobic surface: 402.404	Hydrophilic surface: 170.268

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.