MMsINC Database Search


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MMsINC code: MMs02217445

Type: Neutral
Formula: C₁₃H₁₆ClNO

SMILES:

Clc1ccccc1\C=C\C(=O)N(CC)CC

InChI:

InChI=1/C13H16ClNO/c1-3-15(4-2)13(16)10-9-11-7-5-6-8-12(11)14/h5-10H,3-4H2,1-2H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4793 kcal/mol

Physical Properties
Molecular Weight: 237.73 g/mol	logS: -3.31955	SlogP: 3.2216	Reactive groups: 0

Topological Properties
Globularity: 0.0532732	Sterimol/B1: 2.26054	Sterimol/B2: 3.76868	Sterimol/B3: 3.94665
Sterimol/B4: 5.98685	Sterimol/L: 14.208

Surface and Volume Properties
Accessible surface: 470.365	Positive charged surface: 254.856	Negative charged surface: 215.509	Volume: 240.375
Hydrophobic surface: 397.895	Hydrophilic surface: 72.47

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.