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MMsINC code: MMs02125913

Type: Ionized
Formula: C₉H₁₄ClNO₃P+

SMILES:

Clc1ccc(cc1)C(C[NH3+])CP(O)(O)=O

InChI:

InChI=1/C9H13ClNO3P/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H2,12,13,14)/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-29.8862 kcal/mol

Physical Properties
Molecular Weight: 250.642 g/mol	logS: -1.02621	SlogP: -0.227	Reactive groups: 0

Topological Properties
Globularity: 0.202502	Sterimol/B1: 2.48174	Sterimol/B2: 3.62308	Sterimol/B3: 4.93697
Sterimol/B4: 4.98924	Sterimol/L: 13.544

Surface and Volume Properties
Accessible surface: 441.048	Positive charged surface: 246.407	Negative charged surface: 194.641	Volume: 215.125
Hydrophobic surface: 245.902	Hydrophilic surface: 195.146

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

search links for this molecule:

Parent related molecule:

MMs02125912
LOPAC-ZINC03870912