MMsINC Database Search


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MMsINC code: MMs02553654

Type: Neutral
Formula: C₁₅H₂₀ClNO

SMILES:

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

InChI:

InChI=1/C15H20ClNO/c1-11(2)17(12(3)4)15(18)10-9-13-7-5-6-8-14(13)16/h5-12H,1-4H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0798 kcal/mol

Physical Properties
Molecular Weight: 265.784 g/mol	logS: -3.97397	SlogP: 3.9986	Reactive groups: 0

Topological Properties
Globularity: 0.0877639	Sterimol/B1: 2.36077	Sterimol/B2: 2.54654	Sterimol/B3: 4.9223
Sterimol/B4: 6.833	Sterimol/L: 14.4865

Surface and Volume Properties
Accessible surface: 493.402	Positive charged surface: 258.69	Negative charged surface: 234.712	Volume: 271.375
Hydrophobic surface: 392.166	Hydrophilic surface: 101.236

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.