MMsINC Database Search


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MMsINC code: MMs02840982

Type: Neutral
Formula: C₁₅H₂₁O₆P

SMILES:

P(OCC)(OCC)(O\C(=C/C(OCc1ccccc1)=O)\C)=O

InChI:

InChI=1/C15H21O6P/c1-4-19-22(17,20-5-2)21-13(3)11-15(16)18-12-14-9-7-6-8-10-14/h6-11H,4-5,12H2,1-3H3/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9741 kcal/mol

Physical Properties
Molecular Weight: 328.301 g/mol	logS: -3.15338	SlogP: 3.0275	Reactive groups: 0

Topological Properties
Globularity: 0.0722812	Sterimol/B1: 3.4141	Sterimol/B2: 3.95538	Sterimol/B3: 4.12426
Sterimol/B4: 6.34841	Sterimol/L: 17.3178

Surface and Volume Properties
Accessible surface: 614.583	Positive charged surface: 381.391	Negative charged surface: 233.192	Volume: 305.625
Hydrophobic surface: 484.18	Hydrophilic surface: 130.403

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.