MMsINC Database Search


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MMsINC code: MMs03173275

Type: Neutral
Formula: C₂₀H₂₅O₅P

SMILES:

P(OC1CCCCC1O)(OCc1ccccc1)(OCc1ccccc1)=O

InChI:

InChI=1/C20H25O5P/c21-19-13-7-8-14-20(19)25-26(22,23-15-17-9-3-1-4-10-17)24-16-18-11-5-2-6-12-18/h1-6,9-12,19-21H,7-8,13-16H2/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9014 kcal/mol

Physical Properties
Molecular Weight: 376.389 g/mol	logS: -4.15512	SlogP: 4.3108	Reactive groups: 0

Topological Properties
Globularity: 0.152608	Sterimol/B1: 2.39974	Sterimol/B2: 3.29119	Sterimol/B3: 6.25978
Sterimol/B4: 9.39155	Sterimol/L: 15.2936

Surface and Volume Properties
Accessible surface: 646.484	Positive charged surface: 377.504	Negative charged surface: 268.98	Volume: 360.75
Hydrophobic surface: 545.559	Hydrophilic surface: 100.925

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.