MMsINC Database Search


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MMsINC code: MMs01395249

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₃

SMILES:

Clc1cccc(NC(=O)CN2C(=O)CCC2=O)c1C

InChI:

InChI=1/C13H13ClN2O3/c1-8-9(14)3-2-4-10(8)15-11(17)7-16-12(18)5-6-13(16)19/h2-4H,5-7H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0349 kcal/mol

Physical Properties
Molecular Weight: 280.711 g/mol	logS: -2.8483	SlogP: 1.73592	Reactive groups: 0

Topological Properties
Globularity: 0.070575	Sterimol/B1: 1.969	Sterimol/B2: 3.5829	Sterimol/B3: 4.02461
Sterimol/B4: 6.8201	Sterimol/L: 14.9182

Surface and Volume Properties
Accessible surface: 485.588	Positive charged surface: 255.174	Negative charged surface: 230.414	Volume: 248.75
Hydrophobic surface: 371.575	Hydrophilic surface: 114.013

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.