MMsINC Database Search


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

MMsINC code: MMs03677770

Type: Neutral
Formula: C₁₆H₁₈NO₄P

SMILES:

P(O)(=O)(C(NC(=O)Cc1ccccc1)c1ccccc1)CO

InChI:

InChI=1/C16H18NO4P/c18-12-22(20,21)16(14-9-5-2-6-10-14)17-15(19)11-13-7-3-1-4-8-13/h1-10,16,18H,11-12H2,(H,17,19)(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6534 kcal/mol

Physical Properties
Molecular Weight: 319.297 g/mol	logS: -2.16517	SlogP: 1.28957	Reactive groups: 0

Topological Properties
Globularity: 0.10041	Sterimol/B1: 3.58915	Sterimol/B2: 3.85603	Sterimol/B3: 4.23992
Sterimol/B4: 6.16832	Sterimol/L: 15.3511

Surface and Volume Properties
Accessible surface: 557.489	Positive charged surface: 310.092	Negative charged surface: 247.397	Volume: 295.5
Hydrophobic surface: 414.688	Hydrophilic surface: 142.801

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

MMs03677771
PUBCHEM-ZINC06344149