MMsINC Database Search


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MMsINC code: MMs00737832

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9697 kcal/mol

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

Topological Properties
Globularity: 0.163017	Sterimol/B1: 2.34931	Sterimol/B2: 2.86021	Sterimol/B3: 6.54748
Sterimol/B4: 7.9104	Sterimol/L: 16.7372

Surface and Volume Properties
Accessible surface: 668.231	Positive charged surface: 432.788	Negative charged surface: 235.443	Volume: 384.375
Hydrophobic surface: 555.378	Hydrophilic surface: 112.853

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.