MMsINC Database Search


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MMsINC code: MMs00704046

Type: Neutral
Formula: C₁₃H₁₅ClN₂O₂

SMILES:

Clc1cc(NC(=O)C(=O)N2CCCC2)ccc1C

InChI:

InChI=1/C13H15ClN2O2/c1-9-4-5-10(8-11(9)14)15-12(17)13(18)16-6-2-3-7-16/h4-5,8H,2-3,6-7H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3854 kcal/mol

Physical Properties
Molecular Weight: 266.728 g/mol	logS: -3.10069	SlogP: 2.20932	Reactive groups: 0

Topological Properties
Globularity: 0.0319825	Sterimol/B1: 3.21481	Sterimol/B2: 3.24967	Sterimol/B3: 3.78756
Sterimol/B4: 5.00035	Sterimol/L: 15.6291

Surface and Volume Properties
Accessible surface: 496.538	Positive charged surface: 305.166	Negative charged surface: 191.372	Volume: 244.875
Hydrophobic surface: 421.697	Hydrophilic surface: 74.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.