MMsINC Database Search


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MMsINC code: MMs03458990

Type: Ionized
Formula: C₁₅H₁₇NO₃P-

SMILES:

P(=O)([O-])(C(NCc1ccccc1)c1ccccc1O)C

InChI:

InChI=1/C15H18NO3P/c1-20(18,19)15(13-9-5-6-10-14(13)17)16-11-12-7-3-2-4-8-12/h2-10,15-17H,11H2,1H3,(H,18,19)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0647 kcal/mol

Physical Properties
Molecular Weight: 290.279 g/mol	logS: -1.90468	SlogP: 1.7405	Reactive groups: 0

Topological Properties
Globularity: 0.0685984	Sterimol/B1: 2.49264	Sterimol/B2: 2.6622	Sterimol/B3: 4.04888
Sterimol/B4: 8.73761	Sterimol/L: 14.6812

Surface and Volume Properties
Accessible surface: 506.437	Positive charged surface: 263.28	Negative charged surface: 243.157	Volume: 273.125
Hydrophobic surface: 406.955	Hydrophilic surface: 99.482

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:

MMs03458989
PUBCHEM-ZINC05955284