MMsINC Database Search


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MMsINC code: MMs02881982

Type: Neutral
Formula: C₁₈H₂₈NO₄P

SMILES:

P(OCC)(OCC)(=O)Cc1cc(C#N)c(OCCCCCC)cc1

InChI:

InChI=1/C18H28NO4P/c1-4-7-8-9-12-21-18-11-10-16(13-17(18)14-19)15-24(20,22-5-2)23-6-3/h10-11,13H,4-9,12,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.926 kcal/mol

Physical Properties
Molecular Weight: 353.399 g/mol	logS: -4.50965	SlogP: 4.47968	Reactive groups: 0

Topological Properties
Globularity: 0.0509386	Sterimol/B1: 2.698	Sterimol/B2: 4.27573	Sterimol/B3: 5.22041
Sterimol/B4: 5.76943	Sterimol/L: 21.4527

Surface and Volume Properties
Accessible surface: 700.362	Positive charged surface: 492.052	Negative charged surface: 208.31	Volume: 357.25
Hydrophobic surface: 524.47	Hydrophilic surface: 175.892

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

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Ions/Tautomers related molecules: no related molecules available.