MMsINC Database Search


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MMsINC code: MMs00663647

Type: Neutral
Formula: C₁₆H₂₀ClNO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C16H20ClNO/c1-12-9-13(2)11-18(10-12)16(19)8-5-14-3-6-15(17)7-4-14/h3-8,12-13H,9-11H2,1-2H3/b8-5+/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7663 kcal/mol

Physical Properties
Molecular Weight: 277.795 g/mol	logS: -3.82282	SlogP: 3.8577	Reactive groups: 0

Topological Properties
Globularity: 0.0282481	Sterimol/B1: 1.969	Sterimol/B2: 2.77212	Sterimol/B3: 3.2291
Sterimol/B4: 7.19815	Sterimol/L: 16.731

Surface and Volume Properties
Accessible surface: 534.94	Positive charged surface: 303.891	Negative charged surface: 231.049	Volume: 279.25
Hydrophobic surface: 458.302	Hydrophilic surface: 76.638

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.