MMsINC Database Search


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MMsINC code: MMs00627955

Type: Neutral
Formula: C₁₄H₁₇Cl₂NO

SMILES:

Clc1ccc(Cl)cc1C(=O)N1CCCCC1CC

InChI:

InChI=1/C14H17Cl2NO/c1-2-11-5-3-4-8-17(11)14(18)12-9-10(15)6-7-13(12)16/h6-7,9,11H,2-5,8H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7409 kcal/mol

Physical Properties
Molecular Weight: 286.202 g/mol	logS: -4.17673	SlogP: 4.3981	Reactive groups: 0

Topological Properties
Globularity: 0.111937	Sterimol/B1: 2.94507	Sterimol/B2: 3.38189	Sterimol/B3: 4.22809
Sterimol/B4: 6.62943	Sterimol/L: 12.8665

Surface and Volume Properties
Accessible surface: 479.428	Positive charged surface: 260.337	Negative charged surface: 219.091	Volume: 260
Hydrophobic surface: 445.109	Hydrophilic surface: 34.319

Pharmacophoric Properties
Hydrogen bond donors: 0	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.