MMsINC Database Search


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MMsINC code: MMs02278843

Type: Neutral
Formula: C₁₄H₂₁O₅P

SMILES:

P(OCC)(OCC)(=O)\C=C\c1cc(OC)ccc1OC

InChI:

InChI=1/C14H21O5P/c1-5-18-20(15,19-6-2)10-9-12-11-13(16-3)7-8-14(12)17-4/h7-11H,5-6H2,1-4H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4472 kcal/mol

Physical Properties
Molecular Weight: 300.291 g/mol	logS: -2.40703	SlogP: 2.8704	Reactive groups: 0

Topological Properties
Globularity: 0.0484527	Sterimol/B1: 3.04072	Sterimol/B2: 3.69615	Sterimol/B3: 4.11391
Sterimol/B4: 8.07858	Sterimol/L: 15.0591

Surface and Volume Properties
Accessible surface: 589.569	Positive charged surface: 423.752	Negative charged surface: 165.817	Volume: 288.25
Hydrophobic surface: 474.267	Hydrophilic surface: 115.302

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.