MMsINC Database Search


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MMsINC code: MMs00077959

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₃

SMILES:

Clc1ccc(NC(=O)CN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C16H11ClN2O3/c17-10-5-7-11(8-6-10)18-14(20)9-19-15(21)12-3-1-2-4-13(12)16(19)22/h1-8H,9H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7146 kcal/mol

Physical Properties
Molecular Weight: 314.728 g/mol	logS: -4.66545	SlogP: 2.5747	Reactive groups: 0

Topological Properties
Globularity: 0.0787638	Sterimol/B1: 3.01314	Sterimol/B2: 3.73052	Sterimol/B3: 4.91244
Sterimol/B4: 5.26211	Sterimol/L: 16.5104

Surface and Volume Properties
Accessible surface: 538.043	Positive charged surface: 256.06	Negative charged surface: 281.983	Volume: 273
Hydrophobic surface: 417.512	Hydrophilic surface: 120.531

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.