MMsINC Database Search


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MMsINC code: MMs01080035

Type: Neutral
Formula: C₂₃H₄₁O₆P

SMILES:

P(OCC)(OCC)(=O)C(OCC)(OCC)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C23H41O6P/c1-11-26-23(27-12-2,30(25,28-13-3)29-14-4)17-15-18(21(5,6)7)20(24)19(16-17)22(8,9)10/h15-16,24H,11-14H2,1-10H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.084 kcal/mol

Physical Properties
Molecular Weight: 444.549 g/mol	logS: -6.13563	SlogP: 5.6779	Reactive groups: 0

Topological Properties
Globularity: 0.392684	Sterimol/B1: 2.20054	Sterimol/B2: 5.9358	Sterimol/B3: 6.31527
Sterimol/B4: 9.03102	Sterimol/L: 14.7492

Surface and Volume Properties
Accessible surface: 743.196	Positive charged surface: 530.083	Negative charged surface: 213.112	Volume: 450.875
Hydrophobic surface: 521.895	Hydrophilic surface: 221.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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: 0

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Ions/Tautomers related molecules: no related molecules available.