MMsINC Database Search


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

MMsINC code: MMs00548370

Type: Neutral
Formula: C₁₇H₁₂ClNO₃

SMILES:

Clc1ccc(cc1)Cn1cc(c2c1cccc2)C(=O)C(O)=O

InChI:

InChI=1/C17H12ClNO3/c18-12-7-5-11(6-8-12)9-19-10-14(16(20)17(21)22)13-3-1-2-4-15(13)19/h1-8,10H,9H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6685 kcal/mol

Physical Properties
Molecular Weight: 313.74 g/mol	logS: -4.37173	SlogP: 3.8767	Reactive groups: 0

Topological Properties
Globularity: 0.1239	Sterimol/B1: 2.5955	Sterimol/B2: 3.76127	Sterimol/B3: 4.41033
Sterimol/B4: 8.72946	Sterimol/L: 13.9744

Surface and Volume Properties
Accessible surface: 520.993	Positive charged surface: 233.526	Negative charged surface: 281.623	Volume: 279.125
Hydrophobic surface: 371.926	Hydrophilic surface: 149.067

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00548371
CHEMBLOCK-ZINC04344006