MMsINC Database Search


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

MMsINC code: MMs00051642

Type: Neutral
Formula: C₁₅H₁₂ClNO₃

SMILES:

Clc1cc(NC(=O)c2ccccc2CC(O)=O)ccc1

InChI:

InChI=1/C15H12ClNO3/c16-11-5-3-6-12(9-11)17-15(20)13-7-2-1-4-10(13)8-14(18)19/h1-7,9H,8H2,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6116 kcal/mol

Physical Properties
Molecular Weight: 289.718 g/mol	logS: -4.12003	SlogP: 3.21937	Reactive groups: 0

Topological Properties
Globularity: 0.0423702	Sterimol/B1: 3.0353	Sterimol/B2: 3.12899	Sterimol/B3: 3.32842
Sterimol/B4: 7.18676	Sterimol/L: 14.0045

Surface and Volume Properties
Accessible surface: 497.088	Positive charged surface: 243.928	Negative charged surface: 253.16	Volume: 257.75
Hydrophobic surface: 391.789	Hydrophilic surface: 105.299

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

MMs00051643
APOLLO-ZINC02381041