MMsINC Database Search


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MMsINC code: MMs00627679

Type: Neutral
Formula: C₁₆H₁₉Cl₂NO

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)NC1CCCCCC1

InChI:

InChI=1/C16H19Cl2NO/c17-13-9-7-12(15(18)11-13)8-10-16(20)19-14-5-3-1-2-4-6-14/h7-11,14H,1-6H2,(H,19,20)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7805 kcal/mol

Physical Properties
Molecular Weight: 312.24 g/mol	logS: -5.49177	SlogP: 4.8456	Reactive groups: 0

Topological Properties
Globularity: 0.0376028	Sterimol/B1: 2.48562	Sterimol/B2: 2.9043	Sterimol/B3: 3.80087
Sterimol/B4: 6.23054	Sterimol/L: 18.0754

Surface and Volume Properties
Accessible surface: 549.745	Positive charged surface: 281.51	Negative charged surface: 268.235	Volume: 292.375
Hydrophobic surface: 507.469	Hydrophilic surface: 42.276

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

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Ions/Tautomers related molecules: no related molecules available.