MMsINC Database Search


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MMsINC code: MMs00586582

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₄

SMILES:

Clc1ccc(NC(OCN2C(=O)c3c(cccc3)C2=O)=O)cc1

InChI:

InChI=1/C16H11ClN2O4/c17-10-5-7-11(8-6-10)18-16(22)23-9-19-14(20)12-3-1-2-4-13(12)15(19)21/h1-8H,9H2,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8556 kcal/mol

Physical Properties
Molecular Weight: 330.727 g/mol	logS: -4.44777	SlogP: 3.1422	Reactive groups: 0

Topological Properties
Globularity: 0.0870929	Sterimol/B1: 3.37092	Sterimol/B2: 3.49565	Sterimol/B3: 4.182
Sterimol/B4: 6.59979	Sterimol/L: 15.9632

Surface and Volume Properties
Accessible surface: 540.993	Positive charged surface: 271.034	Negative charged surface: 269.959	Volume: 279
Hydrophobic surface: 412.768	Hydrophilic surface: 128.225

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.