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MMsINC code: MMs01075041

Type: Neutral
Formula: C₁₂H₁₃ClN₂O₂

SMILES:

Clc1cc(NCN2C(=O)CCC2=O)ccc1C

InChI:

InChI=1/C12H13ClN2O2/c1-8-2-3-9(6-10(8)13)14-7-15-11(16)4-5-12(15)17/h2-3,6,14H,4-5,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3081 kcal/mol

Physical Properties
Molecular Weight: 252.701 g/mol	logS: -2.14817	SlogP: 2.16682	Reactive groups: 0

Topological Properties
Globularity: 0.101238	Sterimol/B1: 3.01834	Sterimol/B2: 3.44905	Sterimol/B3: 3.88457
Sterimol/B4: 4.89115	Sterimol/L: 13.4982

Surface and Volume Properties
Accessible surface: 445.625	Positive charged surface: 251.517	Negative charged surface: 194.107	Volume: 226.625
Hydrophobic surface: 351.15	Hydrophilic surface: 94.475

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.