MMsINC Database Search


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

MMsINC code: MMs02893638

Type: Ionized
Formula: C₁₈H₁₃ClNO₂-

SMILES:

Clc1c2nc(cc(c2ccc1)C(=O)[O-])-c1ccc(cc1)CC

InChI:

InChI=1/C18H14ClNO2/c1-2-11-6-8-12(9-7-11)16-10-14(18(21)22)13-4-3-5-15(19)17(13)20-16/h3-10H,2H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0858 kcal/mol

Physical Properties
Molecular Weight: 310.76 g/mol	logS: -6.32188	SlogP: 3.48107	Reactive groups: 0

Topological Properties
Globularity: 0.0247308	Sterimol/B1: 2.36757	Sterimol/B2: 3.70798	Sterimol/B3: 5.03925
Sterimol/B4: 6.15791	Sterimol/L: 16.3638

Surface and Volume Properties
Accessible surface: 536.897	Positive charged surface: 245.346	Negative charged surface: 280.779	Volume: 289.5
Hydrophobic surface: 418.164	Hydrophilic surface: 118.733

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02893637
PUBCHEM-ZINC02526054