MMsINC Database Search


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

MMsINC code: MMs03742318

Type: Neutral
Formula: C₁₅H₁₂ClN₂O₂+

SMILES:

Clc1ccc2[n+](cc([nH]2)C(C(O)=O)c2ccccc2)c1

InChI:

InChI=1/C15H11ClN2O2/c16-11-6-7-13-17-12(9-18(13)8-11)14(15(19)20)10-4-2-1-3-5-10/h1-9,14H,(H,19,20)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0721 kcal/mol

Physical Properties
Molecular Weight: 287.726 g/mol	logS: -4.14344	SlogP: 2.6233	Reactive groups: 0

Topological Properties
Globularity: 0.138149	Sterimol/B1: 2.29607	Sterimol/B2: 3.30365	Sterimol/B3: 4.02116
Sterimol/B4: 6.66669	Sterimol/L: 14.5767

Surface and Volume Properties
Accessible surface: 501.101	Positive charged surface: 275.467	Negative charged surface: 225.634	Volume: 256.75
Hydrophobic surface: 365.966	Hydrophilic surface: 135.135

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

Ions/Tautomers related molecules: no related molecules available.