MMsINC Database Search


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MMsINC code: MMs03294423

Type: Neutral
Formula: C₂₀H₂₇O₃P

SMILES:

P(Oc1ccccc1)(Oc1ccccc1)OCC(CCCC)CC

InChI:

InChI=1/C20H27O3P/c1-3-5-12-18(4-2)17-21-24(22-19-13-8-6-9-14-19)23-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4238 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -6.21121	SlogP: 6.6043	Reactive groups: 1

Topological Properties
Globularity: 0.072272	Sterimol/B1: 3.3938	Sterimol/B2: 3.44628	Sterimol/B3: 3.7641
Sterimol/B4: 9.92714	Sterimol/L: 15.1146

Surface and Volume Properties
Accessible surface: 658.781	Positive charged surface: 430.595	Negative charged surface: 228.186	Volume: 359
Hydrophobic surface: 606.273	Hydrophilic surface: 52.508

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.