MMsINC Database Search


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MMsINC code: MMs01775779

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂

SMILES:

Clc1cc(N2C(=O)C(NCC=C)CC2=O)ccc1

InChI:

InChI=1/C13H13ClN2O2/c1-2-6-15-11-8-12(17)16(13(11)18)10-5-3-4-9(14)7-10/h2-5,7,11,15H,1,6,8H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9276 kcal/mol

Physical Properties
Molecular Weight: 264.712 g/mol	logS: -2.89651	SlogP: 1.7475	Reactive groups: 0

Topological Properties
Globularity: 0.0603132	Sterimol/B1: 3.30626	Sterimol/B2: 3.30799	Sterimol/B3: 3.39098
Sterimol/B4: 5.52007	Sterimol/L: 15.7168

Surface and Volume Properties
Accessible surface: 495.989	Positive charged surface: 246.113	Negative charged surface: 249.876	Volume: 242.625
Hydrophobic surface: 349.218	Hydrophilic surface: 146.771

Pharmacophoric Properties
Hydrogen bond donors: 1	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.