MMsINC Database Search


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MMsINC code: MMs02424212

Type: Neutral
Formula: C₁₃H₂₀NO₃P

SMILES:

P(OCC)(OCC)(=O)N1C(C1C)c1ccccc1

InChI:

InChI=1/C13H20NO3P/c1-4-16-18(15,17-5-2)14-11(3)13(14)12-9-7-6-8-10-12/h6-11,13H,4-5H2,1-3H3/t11-,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5911 kcal/mol

Physical Properties
Molecular Weight: 269.281 g/mol	logS: -2.28262	SlogP: 2.6382	Reactive groups: 1

Topological Properties
Globularity: 0.357589	Sterimol/B1: 2.48201	Sterimol/B2: 3.61893	Sterimol/B3: 6.33691
Sterimol/B4: 6.53368	Sterimol/L: 11.8618

Surface and Volume Properties
Accessible surface: 494.989	Positive charged surface: 328.454	Negative charged surface: 166.535	Volume: 262.625
Hydrophobic surface: 411.979	Hydrophilic surface: 83.01

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.