MMsINC Database Search


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MMsINC code: MMs00260781

Type: Neutral
Formula: C₁₃H₁₅ClN₂O₃

SMILES:

Clc1cc(NC(=O)C(=O)NCC2OCCC2)ccc1

InChI:

InChI=1/C13H15ClN2O3/c14-9-3-1-4-10(7-9)16-13(18)12(17)15-8-11-5-2-6-19-11/h1,3-4,7,11H,2,5-6,8H2,(H,15,17)(H,16,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7135 kcal/mol

Physical Properties
Molecular Weight: 282.727 g/mol	logS: -3.18885	SlogP: 1.5737	Reactive groups: 0

Topological Properties
Globularity: 0.0192501	Sterimol/B1: 2.58718	Sterimol/B2: 2.94442	Sterimol/B3: 3.27582
Sterimol/B4: 5.93288	Sterimol/L: 16.7433

Surface and Volume Properties
Accessible surface: 521.604	Positive charged surface: 315.332	Negative charged surface: 206.271	Volume: 252.25
Hydrophobic surface: 414.192	Hydrophilic surface: 107.412

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.