MMsINC Database Search


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

MMsINC code: MMs00083316

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₃

SMILES:

Clc1ccc(NC(=O)C=2C(=O)Nc3c(cccc3)C=2O)cc1

InChI:

InChI=1/C16H11ClN2O3/c17-9-5-7-10(8-6-9)18-15(21)13-14(20)11-3-1-2-4-12(11)19-16(13)22/h1-8H,(H,18,21)(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2769 kcal/mol

Physical Properties
Molecular Weight: 314.728 g/mol	logS: -4.62958	SlogP: 3.1999	Reactive groups: 0

Topological Properties
Globularity: 0.00866992	Sterimol/B1: 2.4546	Sterimol/B2: 2.57722	Sterimol/B3: 2.58404
Sterimol/B4: 6.40442	Sterimol/L: 17.5682

Surface and Volume Properties
Accessible surface: 510.197	Positive charged surface: 242.752	Negative charged surface: 267.445	Volume: 271
Hydrophobic surface: 382.605	Hydrophilic surface: 127.592

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: no related molecules available.