MMsINC Database Search


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MMsINC code: MMs02096884

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO

SMILES:

Clc1cc(Cl)ccc1CN1c2c(CCCC1=O)cccc2

InChI:

InChI=1/C17H15Cl2NO/c18-14-9-8-13(15(19)10-14)11-20-16-6-2-1-4-12(16)5-3-7-17(20)21/h1-2,4,6,8-10H,3,5,7,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7318 kcal/mol

Physical Properties
Molecular Weight: 320.219 g/mol	logS: -4.98502	SlogP: 5.12927	Reactive groups: 0

Topological Properties
Globularity: 0.301156	Sterimol/B1: 2.58428	Sterimol/B2: 3.78917	Sterimol/B3: 4.5552
Sterimol/B4: 6.83475	Sterimol/L: 12.8441

Surface and Volume Properties
Accessible surface: 490.872	Positive charged surface: 250.296	Negative charged surface: 240.577	Volume: 287.25
Hydrophobic surface: 455.319	Hydrophilic surface: 35.553

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.