MMsINC Database Search


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MMsINC code: MMs03695821

Type: Neutral
Formula: C₁₃H₁₂ClNO₂

SMILES:

Clc1cc2c(NC(OC2(CCC)C#C)=O)cc1

InChI:

InChI=1/C13H12ClNO2/c1-3-7-13(4-2)10-8-9(14)5-6-11(10)15-12(16)17-13/h2,5-6,8H,3,7H2,1H3,(H,15,16)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9063 kcal/mol

Physical Properties
Molecular Weight: 249.697 g/mol	logS: -4.48333	SlogP: 3.84221	Reactive groups: 0

Topological Properties
Globularity: 0.184315	Sterimol/B1: 2.19743	Sterimol/B2: 4.66039	Sterimol/B3: 5.09284
Sterimol/B4: 5.16283	Sterimol/L: 12.4113

Surface and Volume Properties
Accessible surface: 453.729	Positive charged surface: 209.052	Negative charged surface: 244.677	Volume: 228.5
Hydrophobic surface: 345.064	Hydrophilic surface: 108.665

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