MMsINC Database Search


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MMsINC code: MMs02245358

Type: Neutral
Formula: C₁₆H₁₇ClNO₅P

SMILES:

Clc1ccc(cc1)C(P(O)(O)=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C16H17ClNO5P/c17-13-8-6-12(7-9-13)15(24(21,22)23)18-14(16(19)20)10-11-4-2-1-3-5-11/h1-9,14-15,18H,10H2,(H,19,20)(H2,21,22,23)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4686 kcal/mol

Physical Properties
Molecular Weight: 369.741 g/mol	logS: -2.89609	SlogP: 1.82707	Reactive groups: 0

Topological Properties
Globularity: 0.454389	Sterimol/B1: 4.18372	Sterimol/B2: 4.97059	Sterimol/B3: 5.88884
Sterimol/B4: 6.34653	Sterimol/L: 11.71

Surface and Volume Properties
Accessible surface: 544.997	Positive charged surface: 273.695	Negative charged surface: 271.302	Volume: 315.25
Hydrophobic surface: 343.203	Hydrophilic surface: 201.794

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02245359
NCID-ZINC01590390