MMsINC Database Search


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MMsINC code: MMs01831298

Type: Neutral
Formula: C₁₆H₂₃O₃P

SMILES:

P(OCC)(=O)(C(O)(C)c1ccccc1)C#CC(C)(C)C

InChI:

InChI=1/C16H23O3P/c1-6-19-20(18,13-12-15(2,3)4)16(5,17)14-10-8-7-9-11-14/h7-11,17H,6H2,1-5H3/t16-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3502 kcal/mol

Physical Properties
Molecular Weight: 294.331 g/mol	logS: -4.16978	SlogP: 3.41451	Reactive groups: 0

Topological Properties
Globularity: 0.119196	Sterimol/B1: 2.43283	Sterimol/B2: 3.4161	Sterimol/B3: 4.11086
Sterimol/B4: 8.78772	Sterimol/L: 15.3488

Surface and Volume Properties
Accessible surface: 571.841	Positive charged surface: 366.221	Negative charged surface: 205.62	Volume: 303.75
Hydrophobic surface: 425.602	Hydrophilic surface: 146.239

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.