MMsINC Database Search


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MMsINC code: MMs01346401

Type: Neutral
Formula: C₁₇H₁₃ClNO₃-

SMILES:

Clc1ccccc1C(=O)N1Cc2c(CC1C(=O)[O-])cccc2

InChI:

InChI=1/C17H14ClNO3/c18-14-8-4-3-7-13(14)16(20)19-10-12-6-2-1-5-11(12)9-15(19)17(21)22/h1-8,15H,9-10H2,(H,21,22)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.903 kcal/mol

Physical Properties
Molecular Weight: 314.748 g/mol	logS: -4.36737	SlogP: 1.92337	Reactive groups: 0

Topological Properties
Globularity: 0.153894	Sterimol/B1: 3.29013	Sterimol/B2: 3.54909	Sterimol/B3: 4.56689
Sterimol/B4: 7.82267	Sterimol/L: 13.2277

Surface and Volume Properties
Accessible surface: 507.663	Positive charged surface: 237.806	Negative charged surface: 269.857	Volume: 281.875
Hydrophobic surface: 412.948	Hydrophilic surface: 94.715

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs01346402
ENAMINE-ZINC03278124