MMsINC Database Search


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MMsINC code: MMs03346324

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO

SMILES:

Clc1cccc(Cl)c1\C=C\C(=O)NCCCc1ccccc1

InChI:

InChI=1/C18H17Cl2NO/c19-16-9-4-10-17(20)15(16)11-12-18(22)21-13-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-12H,5,8,13H2,(H,21,22)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3196 kcal/mol

Physical Properties
Molecular Weight: 334.246 g/mol	logS: -5.53655	SlogP: 4.75557	Reactive groups: 0

Topological Properties
Globularity: 0.0404445	Sterimol/B1: 3.16243	Sterimol/B2: 3.31185	Sterimol/B3: 4.14049
Sterimol/B4: 5.77123	Sterimol/L: 19.0301

Surface and Volume Properties
Accessible surface: 601.118	Positive charged surface: 300.795	Negative charged surface: 300.322	Volume: 316.375
Hydrophobic surface: 549.4	Hydrophilic surface: 51.718

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.