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MMsINC code: MMs01281346

Type: Neutral
Formula: C₁₃H₁₃NO₃P-

SMILES:

P(=O)([O-])([O-])C([NH3+])c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C13H14NO3P/c14-13(18(15,16)17)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H,14H2,(H2,15,16,17)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4367 kcal/mol

Physical Properties
Molecular Weight: 262.225 g/mol	logS: -2.80604	SlogP: -0.4669	Reactive groups: 0

Topological Properties
Globularity: 0.0721282	Sterimol/B1: 3.35094	Sterimol/B2: 3.47333	Sterimol/B3: 3.86511
Sterimol/B4: 4.19643	Sterimol/L: 14.9112

Surface and Volume Properties
Accessible surface: 467.05	Positive charged surface: 234.669	Negative charged surface: 228.047	Volume: 238.125
Hydrophobic surface: 304.822	Hydrophilic surface: 162.228

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 1
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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Ions/Tautomers related molecules

MMs01281347
ENAMINE-ZINC02659688