MMsINC Database Search


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MMsINC code: MMs00106784

Type: Neutral
Formula: C₁₃H₁₅Cl₂NO

SMILES:

Clc1cccc(Cl)c1C(=O)N1CCCCC1C

InChI:

InChI=1/C13H15Cl2NO/c1-9-5-2-3-8-16(9)13(17)12-10(14)6-4-7-11(12)15/h4,6-7,9H,2-3,5,8H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4613 kcal/mol

Physical Properties
Molecular Weight: 272.175 g/mol	logS: -3.97496	SlogP: 4.008	Reactive groups: 0

Topological Properties
Globularity: 0.187987	Sterimol/B1: 2.24076	Sterimol/B2: 4.30998	Sterimol/B3: 4.88837
Sterimol/B4: 6.64332	Sterimol/L: 12.2387

Surface and Volume Properties
Accessible surface: 445.69	Positive charged surface: 237.826	Negative charged surface: 207.865	Volume: 245
Hydrophobic surface: 413.133	Hydrophilic surface: 32.557

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.