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MMsINC code: MMs02245335

Type: Ionized
Formula: C₁₆H₁₇NO₅P-

SMILES:

P(O)(O)(=O)C(NC(Cc1ccccc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H18NO5P/c18-16(19)14(11-12-7-3-1-4-8-12)17-15(23(20,21)22)13-9-5-2-6-10-13/h1-10,14-15,17H,11H2,(H,18,19)(H2,20,21,22)/p-1/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7242 kcal/mol

Physical Properties
Molecular Weight: 334.288 g/mol	logS: -2.42225	SlogP: -0.16103	Reactive groups: 0

Topological Properties
Globularity: 0.217326	Sterimol/B1: 3.97671	Sterimol/B2: 4.65573	Sterimol/B3: 5.23278
Sterimol/B4: 6.61223	Sterimol/L: 12.5392

Surface and Volume Properties
Accessible surface: 522.275	Positive charged surface: 270.649	Negative charged surface: 251.626	Volume: 300.375
Hydrophobic surface: 345.837	Hydrophilic surface: 176.438

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
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:

MMs02245334
NCID-ZINC01590378