MMsINC Database Search


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

MMsINC code: MMs03458989

Type: Neutral
Formula: C₁₅H₁₈NO₃P

SMILES:

P(O)(=O)(C(NCc1ccccc1)c1ccccc1O)C

InChI:

InChI=1/C15H18NO3P/c1-20(18,19)15(13-9-5-6-10-14(13)17)16-11-12-7-3-2-4-8-12/h2-10,15-17H,11H2,1H3,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3545 kcal/mol

Physical Properties
Molecular Weight: 291.287 g/mol	logS: -1.83316	SlogP: 2.3725	Reactive groups: 0

Topological Properties
Globularity: 0.153259	Sterimol/B1: 2.45249	Sterimol/B2: 3.98269	Sterimol/B3: 4.02865
Sterimol/B4: 8.09607	Sterimol/L: 13.9933

Surface and Volume Properties
Accessible surface: 521.904	Positive charged surface: 300.503	Negative charged surface: 221.401	Volume: 279.375
Hydrophobic surface: 384.824	Hydrophilic surface: 137.08

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs03458990
PUBCHEM-ZINC05955284