MMsINC Database Search


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

MMsINC code: MMs02475523

Type: Ionized
Formula: C₁₂H₁₉NO₄P-

SMILES:

P(=O)([O-])(CCC1CC=CC=C1)CCC([NH3+])C(=O)[O-]

InChI:

InChI=1/C12H20NO4P/c13-11(12(14)15)7-9-18(16,17)8-6-10-4-2-1-3-5-10/h1-4,10-11H,5-9,13H2,(H,14,15)(H,16,17)/p-1/t10-,11-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-23.8104 kcal/mol

Physical Properties
Molecular Weight: 272.261 g/mol	logS: -0.52229	SlogP: -2.1725	Reactive groups: 0

Topological Properties
Globularity: 0.0964817	Sterimol/B1: 2.72126	Sterimol/B2: 3.20744	Sterimol/B3: 4.66047
Sterimol/B4: 4.70165	Sterimol/L: 14.9283

Surface and Volume Properties
Accessible surface: 499.322	Positive charged surface: 305.39	Negative charged surface: 193.931	Volume: 254.125
Hydrophobic surface: 297.622	Hydrophilic surface: 201.7

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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:

Parent related molecule:

MMs02475522
NCID-ZINC05566596