MMsINC Database Search


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MMsINC code: MMs01479625

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)CN1C(=O)C2(NC1=O)CCCC2

InChI:

InChI=1/C14H15ClN2O2/c15-11-5-3-10(4-6-11)9-17-12(18)14(16-13(17)19)7-1-2-8-14/h3-6H,1-2,7-9H2,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3734 kcal/mol

Physical Properties
Molecular Weight: 278.739 g/mol	logS: -3.4926	SlogP: 2.971	Reactive groups: 0

Topological Properties
Globularity: 0.132536	Sterimol/B1: 2.90489	Sterimol/B2: 3.45014	Sterimol/B3: 4.24862
Sterimol/B4: 5.06499	Sterimol/L: 14.3722

Surface and Volume Properties
Accessible surface: 479.369	Positive charged surface: 269.292	Negative charged surface: 210.077	Volume: 252
Hydrophobic surface: 390.863	Hydrophilic surface: 88.506

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.