MMsINC Database Search


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MMsINC code: MMs02547604

Type: Ionized
Formula: C₁₇H₁₂ClN₂O₂-

SMILES:

ClC=1C=Cc2n(C=1)c(\C=C\C(=O)[O-])c(n2)-c1ccc(cc1)C

InChI:

InChI=1/C17H13ClN2O2/c1-11-2-4-12(5-3-11)17-14(7-9-16(21)22)20-10-13(18)6-8-15(20)19-17/h2-10H,1H3,(H,21,22)/p-1/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4608 kcal/mol

Physical Properties
Molecular Weight: 311.748 g/mol	logS: -5.20424	SlogP: 2.79452	Reactive groups: 0

Topological Properties
Globularity: 0.0469094	Sterimol/B1: 2.89686	Sterimol/B2: 3.45728	Sterimol/B3: 4.232
Sterimol/B4: 7.08865	Sterimol/L: 15.8628

Surface and Volume Properties
Accessible surface: 545.083	Positive charged surface: 243.805	Negative charged surface: 301.278	Volume: 282.875
Hydrophobic surface: 428.605	Hydrophilic surface: 116.478

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:

MMs02547603
OAKWOOD-ZINC02599714