MMsINC Database Search


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MMsINC code: MMs01818616

Type: Neutral
Formula: C₂₂H₃₅O₄P

SMILES:

P(OC1CCCCC1)(OC1CCCCC1)(=O)C(O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C22H35O4P/c1-17(2)18-13-15-19(16-14-18)22(23)27(24,25-20-9-5-3-6-10-20)26-21-11-7-4-8-12-21/h13-17,20-23H,3-12H2,1-2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2299 kcal/mol

Physical Properties
Molecular Weight: 394.492 g/mol	logS: -5.50411	SlogP: 5.7179	Reactive groups: 0

Topological Properties
Globularity: 0.0934061	Sterimol/B1: 2.71008	Sterimol/B2: 4.92793	Sterimol/B3: 5.09235
Sterimol/B4: 7.87769	Sterimol/L: 17.2413

Surface and Volume Properties
Accessible surface: 697.939	Positive charged surface: 510.496	Negative charged surface: 187.443	Volume: 401.25
Hydrophobic surface: 608.29	Hydrophilic surface: 89.649

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.