MMsINC Database Search


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MMsINC code: MMs02861628

Type: Neutral
Formula: C₁₃H₁₉O₅PS

SMILES:

S=P(Oc1ccccc1C(OCC)=O)(OCC)OCC

InChI:

InChI=1/C13H19O5PS/c1-4-15-13(14)11-9-7-8-10-12(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)=57.7612 kcal/mol

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

Topological Properties
Globularity: 0.236302	Sterimol/B1: 2.8138	Sterimol/B2: 3.24113	Sterimol/B3: 6.10785
Sterimol/B4: 7.891	Sterimol/L: 14.5431

Surface and Volume Properties
Accessible surface: 564.331	Positive charged surface: 373.08	Negative charged surface: 191.25	Volume: 291
Hydrophobic surface: 428.415	Hydrophilic surface: 135.916

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.