MMsINC Database Search


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MMsINC code: MMs00452900

Type: Ionized
Formula: C₁₂H₁₇NO₃P-

SMILES:

P(=O)([O-])(CC(C(=O)Nc1ccccc1)C)CC

InChI:

InChI=1/C12H18NO3P/c1-3-17(15,16)9-10(2)12(14)13-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,13,14)(H,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.943 kcal/mol

Physical Properties
Molecular Weight: 254.246 g/mol	logS: -1.49049	SlogP: 0.8493	Reactive groups: 0

Topological Properties
Globularity: 0.0545724	Sterimol/B1: 2.71795	Sterimol/B2: 3.34114	Sterimol/B3: 4.41301
Sterimol/B4: 4.48344	Sterimol/L: 16.4082

Surface and Volume Properties
Accessible surface: 490.487	Positive charged surface: 281.934	Negative charged surface: 208.553	Volume: 247.25
Hydrophobic surface: 359.772	Hydrophilic surface: 130.715

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00452899
AURORAFEINCHEMIE-ZINC02391268