MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02206977

Type: Neutral
Formula: C₁₄H₂₂NO₄P

SMILES:

P(O)(O)(=O)CC(NC(=O)Cc1ccccc1)CC(C)C

InChI:

InChI=1/C14H22NO4P/c1-11(2)8-13(10-20(17,18)19)15-14(16)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,15,16)(H2,17,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2056 kcal/mol

Physical Properties
Molecular Weight: 299.307 g/mol	logS: -2.48238	SlogP: 0.86747	Reactive groups: 0

Topological Properties
Globularity: 0.108737	Sterimol/B1: 2.40576	Sterimol/B2: 3.09199	Sterimol/B3: 5.11512
Sterimol/B4: 7.62512	Sterimol/L: 14.6638

Surface and Volume Properties
Accessible surface: 529.278	Positive charged surface: 344.416	Negative charged surface: 184.862	Volume: 284.25
Hydrophobic surface: 370.448	Hydrophilic surface: 158.83

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.