MMsINC Database Search


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

MMsINC code: MMs00811342

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1cc(NC(=O)CCCc2ccccc2)c(cc1)C(O)=O

InChI:

InChI=1/C17H16ClNO3/c18-13-9-10-14(17(21)22)15(11-13)19-16(20)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11H,4,7-8H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6541 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.51717	SlogP: 3.99957	Reactive groups: 0

Topological Properties
Globularity: 0.0493483	Sterimol/B1: 3.37982	Sterimol/B2: 4.14637	Sterimol/B3: 5.39564
Sterimol/B4: 5.47854	Sterimol/L: 16.7062

Surface and Volume Properties
Accessible surface: 572.499	Positive charged surface: 306.444	Negative charged surface: 266.055	Volume: 293.125
Hydrophobic surface: 451.795	Hydrophilic surface: 120.704

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

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:

Ions/Tautomers related molecules

MMs00811343
CHEMBRIDGE-ZINC04915550