MMsINC Database Search


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MMsINC code: MMs00452846

Type: Neutral
Formula: C₂₃H₃₁O₃PS

SMILES:

S=P1(Oc2c(cc(cc2C(C)(C)C)C)Cc2c(O1)c(cc(c2)C)C(C)(C)C)O

InChI:

InChI=1/C23H31O3PS/c1-14-9-16-13-17-10-15(2)12-19(23(6,7)8)21(17)26-27(24,28)25-20(16)18(11-14)22(3,4)5/h9-12H,13H2,1-8H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=285.868 kcal/mol

Physical Properties
Molecular Weight: 418.538 g/mol	logS: -8.69573	SlogP: 6.47721	Reactive groups: 0

Topological Properties
Globularity: 0.203154	Sterimol/B1: 2.46479	Sterimol/B2: 2.68673	Sterimol/B3: 6.89648
Sterimol/B4: 7.21986	Sterimol/L: 13.9098

Surface and Volume Properties
Accessible surface: 618.719	Positive charged surface: 402.752	Negative charged surface: 215.967	Volume: 396.375
Hydrophobic surface: 478.616	Hydrophilic surface: 140.103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.