MMsINC Database Search


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MMsINC code: MMs00737833

Type: Neutral
Formula: C₂₀H₂₅O₅PS

SMILES:

S(P(Oc1ccccc1C(OCC)=O)(Oc1ccc(cc1)C)=O)CCCC

InChI:

InChI=1/C20H25O5PS/c1-4-6-15-27-26(22,24-17-13-11-16(3)12-14-17)25-19-10-8-7-9-18(19)20(21)23-5-2/h7-14H,4-6,15H2,1-3H3/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9019 kcal/mol

Physical Properties
Molecular Weight: 408.455 g/mol	logS: -6.3464	SlogP: 5.20072	Reactive groups: 0

Topological Properties
Globularity: 0.302972	Sterimol/B1: 2.70417	Sterimol/B2: 3.9204	Sterimol/B3: 7.10822
Sterimol/B4: 10.185	Sterimol/L: 14.9876

Surface and Volume Properties
Accessible surface: 676.321	Positive charged surface: 420.674	Negative charged surface: 255.647	Volume: 386.375
Hydrophobic surface: 568.566	Hydrophilic surface: 107.755

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.