MMsINC Database Search


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MMsINC code: MMs00194852

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₄

SMILES:

Clc1cc(NC(OCN2C(=O)c3c(cccc3)C2=O)=O)ccc1

InChI:

InChI=1/C16H11ClN2O4/c17-10-4-3-5-11(8-10)18-16(22)23-9-19-14(20)12-6-1-2-7-13(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)=51.1958 kcal/mol

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

Topological Properties
Globularity: 0.0916243	Sterimol/B1: 3.34319	Sterimol/B2: 3.84722	Sterimol/B3: 4.2629
Sterimol/B4: 6.61566	Sterimol/L: 15.2464

Surface and Volume Properties
Accessible surface: 542.771	Positive charged surface: 271.597	Negative charged surface: 271.174	Volume: 278.875
Hydrophobic surface: 414.546	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.