MMsINC Database Search


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MMsINC code: MMs00834328

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂

SMILES:

Clc1cc(CN2CCCC2=O)c(O)c2ncccc12

InChI:

InChI=1/C14H13ClN2O2/c15-11-7-9(8-17-6-2-4-12(17)18)14(19)13-10(11)3-1-5-16-13/h1,3,5,7,19H,2,4,6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1989 kcal/mol

Physical Properties
Molecular Weight: 276.723 g/mol	logS: -2.61843	SlogP: 2.9826	Reactive groups: 0

Topological Properties
Globularity: 0.141064	Sterimol/B1: 2.96693	Sterimol/B2: 3.61336	Sterimol/B3: 4.7103
Sterimol/B4: 5.88195	Sterimol/L: 13.1763

Surface and Volume Properties
Accessible surface: 471.847	Positive charged surface: 296.596	Negative charged surface: 169.716	Volume: 247.875
Hydrophobic surface: 383.567	Hydrophilic surface: 88.28

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.