MMsINC Database Search


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

MMsINC code: MMs00967481

Type: Ionized
Formula: C₁₅H₁₆ClN₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)NCCCC)cc1

InChI:

InChI=1/C15H17ClN2O3/c1-2-3-6-17-13(19)8-11-10-7-9(16)4-5-12(10)18-14(11)15(20)21/h4-5,7,18H,2-3,6,8H2,1H3,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.229486 kcal/mol

Physical Properties
Molecular Weight: 307.757 g/mol	logS: -4.04364	SlogP: 1.64357	Reactive groups: 0

Topological Properties
Globularity: 0.0519194	Sterimol/B1: 3.06415	Sterimol/B2: 3.6746	Sterimol/B3: 5.0381
Sterimol/B4: 6.28439	Sterimol/L: 16.5503

Surface and Volume Properties
Accessible surface: 540.356	Positive charged surface: 292.117	Negative charged surface: 242.923	Volume: 278.75
Hydrophobic surface: 390.7	Hydrophilic surface: 149.656

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00967480
CHEMDIV-ZINC04920330