MMsINC Database Search


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MMsINC code: MMs02813899

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO

SMILES:

Clc1cccc(Cl)c1C(Nc1ccccc1C(=O)C)CC

InChI:

InChI=1/C17H17Cl2NO/c1-3-15(17-13(18)8-6-9-14(17)19)20-16-10-5-4-7-12(16)11(2)21/h4-10,15,20H,3H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4957 kcal/mol

Physical Properties
Molecular Weight: 322.235 g/mol	logS: -5.25907	SlogP: 5.8547	Reactive groups: 0

Topological Properties
Globularity: 0.295205	Sterimol/B1: 2.53813	Sterimol/B2: 2.79592	Sterimol/B3: 6.30408
Sterimol/B4: 7.77421	Sterimol/L: 12.4095

Surface and Volume Properties
Accessible surface: 519.877	Positive charged surface: 254.491	Negative charged surface: 265.385	Volume: 297.375
Hydrophobic surface: 477.809	Hydrophilic surface: 42.068

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.