MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

NCID-ZINC01590390

MMsINC code: MMs02245359

Type: Ionized
Formula: C₁₆H₁₆ClNO₅P-

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)/p-1/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.742 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.733 g/mol	logS: -3.15654	SlogP: 0.49237	Reactive groups: 0

Topological Properties
Globularity: 0.454611	Sterimol/B1: 4.09268	Sterimol/B2: 5.82041	Sterimol/B3: 6.01791
Sterimol/B4: 6.70239	Sterimol/L: 11.5134

Surface and Volume Properties
Accessible surface: 545.538	Positive charged surface: 251.874	Negative charged surface: 293.664	Volume: 315.25
Hydrophobic surface: 349.926	Hydrophilic surface: 195.612

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:

MMs02245358
NCID-ZINC01590390