MMsINC Database Search


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MMsINC code: MMs01115060

Type: Neutral
Formula: C₁₂H₁₄ClNO₂

SMILES:

ClCC(=O)NCC1OCCc2c1cccc2

InChI:

InChI=1/C12H14ClNO2/c13-7-12(15)14-8-11-10-4-2-1-3-9(10)5-6-16-11/h1-4,11H,5-8H2,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.409 kcal/mol

Physical Properties
Molecular Weight: 239.702 g/mol	logS: -2.6228	SlogP: 1.75087	Reactive groups: 1

Topological Properties
Globularity: 0.0502319	Sterimol/B1: 2.77045	Sterimol/B2: 3.22838	Sterimol/B3: 3.30518
Sterimol/B4: 6.48934	Sterimol/L: 14.4399

Surface and Volume Properties
Accessible surface: 458.269	Positive charged surface: 272.449	Negative charged surface: 185.819	Volume: 223.25
Hydrophobic surface: 330.922	Hydrophilic surface: 127.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.