MMsINC Database Search


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MMsINC code: MMs03407343

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)=106.306 kcal/mol

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

Topological Properties
Globularity: 0.17379	Sterimol/B1: 2.22429	Sterimol/B2: 2.99145	Sterimol/B3: 5.68515
Sterimol/B4: 6.03271	Sterimol/L: 12.2455

Surface and Volume Properties
Accessible surface: 493.67	Positive charged surface: 277.209	Negative charged surface: 216.46	Volume: 268.625
Hydrophobic surface: 407.46	Hydrophilic surface: 86.21

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.