MMsINC Database Search


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MMsINC code: MMs00552901

Type: Neutral
Formula: C₁₄H₁₇Cl₂NO

SMILES:

ClC1(Cl)CC1CCCC(=O)NCc1ccccc1

InChI:

InChI=1/C14H17Cl2NO/c15-14(16)9-12(14)7-4-8-13(18)17-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.623 kcal/mol

Physical Properties
Molecular Weight: 286.202 g/mol	logS: -3.82993	SlogP: 4.3532	Reactive groups: 0

Topological Properties
Globularity: 0.0504092	Sterimol/B1: 2.4232	Sterimol/B2: 3.75956	Sterimol/B3: 4.17212
Sterimol/B4: 4.4545	Sterimol/L: 17.4759

Surface and Volume Properties
Accessible surface: 547.065	Positive charged surface: 281.197	Negative charged surface: 265.869	Volume: 271.125
Hydrophobic surface: 353.912	Hydrophilic surface: 193.153

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

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.