MMsINC Database Search


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MMsINC code: MMs02871485

Type: Neutral
Formula: C₁₄H₁₇Cl₂NO

SMILES:

Clc1cccc(Cl)c1\C=C\C(=O)NCCC(C)C

InChI:

InChI=1/C14H17Cl2NO/c1-10(2)8-9-17-14(18)7-6-11-12(15)4-3-5-13(11)16/h3-7,10H,8-9H2,1-2H3,(H,17,18)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4412 kcal/mol

Physical Properties
Molecular Weight: 286.202 g/mol	logS: -5.06483	SlogP: 4.1689	Reactive groups: 0

Topological Properties
Globularity: 0.0268813	Sterimol/B1: 2.5709	Sterimol/B2: 3.48882	Sterimol/B3: 3.64329
Sterimol/B4: 5.49583	Sterimol/L: 17.1821

Surface and Volume Properties
Accessible surface: 533.797	Positive charged surface: 282.947	Negative charged surface: 250.85	Volume: 269.375
Hydrophobic surface: 441.16	Hydrophilic surface: 92.637

Pharmacophoric Properties
Hydrogen bond donors: 1	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.