MMsINC Database Search


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

MMsINC code: MMs01221807

Type: Neutral
Formula: C₈H₁₂NO₂P

SMILES:

[PH](O)(=O)C(N)Cc1ccccc1

InChI:

InChI=1/C8H12NO2P/c9-8(12(10)11)6-7-4-2-1-3-5-7/h1-5,8,12H,6,9H2,(H,10,11)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8585 kcal/mol

Physical Properties
Molecular Weight: 185.163 g/mol	logS: -1.02443	SlogP: -0.08933	Reactive groups: 0

Topological Properties
Globularity: 0.092343	Sterimol/B1: 2.754	Sterimol/B2: 3.30307	Sterimol/B3: 3.59517
Sterimol/B4: 3.62127	Sterimol/L: 12.4176

Surface and Volume Properties
Accessible surface: 375.679	Positive charged surface: 197.465	Negative charged surface: 178.214	Volume: 172.375
Hydrophobic surface: 240.566	Hydrophilic surface: 135.113

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.