MMsINC Database Search


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MMsINC code: MMs01902384

Type: Ionized
Formula: C₁₅H₁₇NO₃P-

SMILES:

P(=O)([O-])(C(NCc1ccccc1)c1ccccc1)CO

InChI:

InChI=1/C15H18NO3P/c17-12-20(18,19)15(14-9-5-2-6-10-14)16-11-13-7-3-1-4-8-13/h1-10,15-17H,11-12H2,(H,18,19)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8663 kcal/mol

Physical Properties
Molecular Weight: 290.279 g/mol	logS: -1.76959	SlogP: 1.3549	Reactive groups: 0

Topological Properties
Globularity: 0.140563	Sterimol/B1: 3.55853	Sterimol/B2: 4.09058	Sterimol/B3: 4.25978
Sterimol/B4: 5.75222	Sterimol/L: 14.319

Surface and Volume Properties
Accessible surface: 516.267	Positive charged surface: 281.926	Negative charged surface: 234.34	Volume: 278
Hydrophobic surface: 396.814	Hydrophilic surface: 119.453

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01902383
IBS-ZINC04860596