MMsINC Database Search


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MMsINC code: MMs03396124

Type: Ionized
Formula: C₁₇H₁₉NO₃P-

SMILES:

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

InChI:

InChI=1/C17H20NO3P/c1-2-12-22(20,21)17(15-10-6-7-11-16(15)19)18-13-14-8-4-3-5-9-14/h2-11,17-19H,1,12-13H2,(H,20,21)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0698 kcal/mol

Physical Properties
Molecular Weight: 316.317 g/mol	logS: -2.40091	SlogP: 2.2967	Reactive groups: 0

Topological Properties
Globularity: 0.150072	Sterimol/B1: 2.45799	Sterimol/B2: 3.83712	Sterimol/B3: 4.53641
Sterimol/B4: 8.77705	Sterimol/L: 15.3578

Surface and Volume Properties
Accessible surface: 574.529	Positive charged surface: 314.805	Negative charged surface: 259.725	Volume: 307.375
Hydrophobic surface: 422.677	Hydrophilic surface: 151.852

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

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Parent related molecule:

MMs03396123
PUBCHEM-ZINC05816987