MMsINC Database Search


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MMsINC code: MMs01296689

Type: Neutral
Formula: C₁₃H₂₀NO₆P

SMILES:

P(OCCC)(OCCC)(=O)C(O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H20NO6P/c1-3-9-19-21(18,20-10-4-2)13(15)11-5-7-12(8-6-11)14(16)17/h5-8,13,15H,3-4,9-10H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0191 kcal/mol

Physical Properties
Molecular Weight: 317.278 g/mol	logS: -2.90566	SlogP: 2.6573	Reactive groups: 0

Topological Properties
Globularity: 0.0886991	Sterimol/B1: 2.4544	Sterimol/B2: 3.06762	Sterimol/B3: 4.30568
Sterimol/B4: 8.4724	Sterimol/L: 16.3499

Surface and Volume Properties
Accessible surface: 566.916	Positive charged surface: 331.432	Negative charged surface: 235.483	Volume: 284.875
Hydrophobic surface: 372.209	Hydrophilic surface: 194.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.