MMsINC Database Search


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MMsINC code: MMs01793629

Type: Neutral
Formula: C₁₀H₂₂NO₄P

SMILES:

P(O)(=O)(CC(CC(C)C)C(O)=O)CCCN

InChI:

InChI=1/C10H22NO4P/c1-8(2)6-9(10(12)13)7-16(14,15)5-3-4-11/h8-9H,3-7,11H2,1-2H3,(H,12,13)(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.16372 kcal/mol

Physical Properties
Molecular Weight: 251.263 g/mol	logS: -0.52996	SlogP: 0.2823	Reactive groups: 0

Topological Properties
Globularity: 0.086796	Sterimol/B1: 2.05056	Sterimol/B2: 2.91899	Sterimol/B3: 4.71107
Sterimol/B4: 6.78372	Sterimol/L: 14.8549

Surface and Volume Properties
Accessible surface: 483.938	Positive charged surface: 342.626	Negative charged surface: 141.313	Volume: 241.375
Hydrophobic surface: 247.687	Hydrophilic surface: 236.251

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs01793630
IBS-ZINC02134383