MMsINC Database Search


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MMsINC code: MMs00624128

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₄

SMILES:

Clc1ccccc1CN1C(=O)\C(=C/c2occc2)\C(=O)NC1=O

InChI:

InChI=1/C16H11ClN2O4/c17-13-6-2-1-4-10(13)9-19-15(21)12(14(20)18-16(19)22)8-11-5-3-7-23-11/h1-8H,9H2,(H,18,20,22)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4637 kcal/mol

Physical Properties
Molecular Weight: 330.727 g/mol	logS: -4.95887	SlogP: 2.8614	Reactive groups: 0

Topological Properties
Globularity: 0.111481	Sterimol/B1: 2.9278	Sterimol/B2: 3.97226	Sterimol/B3: 4.99474
Sterimol/B4: 5.06782	Sterimol/L: 15.3061

Surface and Volume Properties
Accessible surface: 510.404	Positive charged surface: 259.672	Negative charged surface: 250.732	Volume: 279
Hydrophobic surface: 389.052	Hydrophilic surface: 121.352

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.