MMsINC Database Search


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MMsINC code: MMs01230612

Type: Ionized
Formula: C₁₇H₁₁ClNO₂-

SMILES:

Clc1cc(ccc1)-c1nc2c(cccc2)c(C(=O)[O-])c1C

InChI:

InChI=1/C17H12ClNO2/c1-10-15(17(20)21)13-7-2-3-8-14(13)19-16(10)11-5-4-6-12(18)9-11/h2-9H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.114 kcal/mol

Physical Properties
Molecular Weight: 296.733 g/mol	logS: -5.49321	SlogP: 3.22712	Reactive groups: 0

Topological Properties
Globularity: 0.0718355	Sterimol/B1: 2.82576	Sterimol/B2: 3.53256	Sterimol/B3: 3.82165
Sterimol/B4: 7.16317	Sterimol/L: 14.231

Surface and Volume Properties
Accessible surface: 500.159	Positive charged surface: 208.616	Negative charged surface: 285.21	Volume: 270.5
Hydrophobic surface: 414.466	Hydrophilic surface: 85.693

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:

MMs01230611
ENAMINE-ZINC00442803