MMsINC Database Search


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

MMsINC code: MMs01222916

Type: Tautomer
Formula: C₁₆H₁₄ClNO₃

SMILES:

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

InChI:

InChI=1/C16H14ClNO3/c17-13-8-6-12(7-9-13)15(19)18-14(16(20)21)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,18,19)(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8274 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -4.09051	SlogP: 2.76567	Reactive groups: 0

Topological Properties
Globularity: 0.144084	Sterimol/B1: 2.51026	Sterimol/B2: 3.29782	Sterimol/B3: 3.99869
Sterimol/B4: 9.21634	Sterimol/L: 14.0523

Surface and Volume Properties
Accessible surface: 525.913	Positive charged surface: 246.534	Negative charged surface: 279.379	Volume: 277.125
Hydrophobic surface: 409.12	Hydrophilic surface: 116.793

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

MMs01222915
ENAMINE-ZINC00069539