MMsINC Database Search


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MMsINC code: MMs00559990

Type: Ionized
Formula: C₁₀H₉ClNO₄-

SMILES:

ClCCC(=O)Nc1cccc(C(=O)[O-])c1O

InChI:

InChI=1/C10H10ClNO4/c11-5-4-8(13)12-7-3-1-2-6(9(7)14)10(15)16/h1-3,14H,4-5H2,(H,12,13)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.92872 kcal/mol

Physical Properties
Molecular Weight: 242.638 g/mol	logS: -2.10207	SlogP: 0.3231	Reactive groups: 1

Topological Properties
Globularity: 0.0127057	Sterimol/B1: 2.37268	Sterimol/B2: 2.37276	Sterimol/B3: 2.55161
Sterimol/B4: 6.33555	Sterimol/L: 14.9143

Surface and Volume Properties
Accessible surface: 426.454	Positive charged surface: 196.896	Negative charged surface: 229.558	Volume: 203.25
Hydrophobic surface: 205.32	Hydrophilic surface: 221.134

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00559989
CHEMBLOCK-ZINC04593492