MMsINC Database Search


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MMsINC code: MMs01346399

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1064 kcal/mol

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

Topological Properties
Globularity: 0.137686	Sterimol/B1: 3.31987	Sterimol/B2: 3.68913	Sterimol/B3: 4.62575
Sterimol/B4: 7.76917	Sterimol/L: 13.4349

Surface and Volume Properties
Accessible surface: 511.215	Positive charged surface: 237.363	Negative charged surface: 273.852	Volume: 282.875
Hydrophobic surface: 412.778	Hydrophilic surface: 98.437

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

MMs01346400
ENAMINE-ZINC03278123