MMsINC Database Search


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MMsINC code: MMs02357202

Type: Neutral
Formula: C₁₇H₁₈ClNO

SMILES:

ClCC(=O)NCC(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C17H18ClNO/c18-12-17(20)19-13-16(15-9-5-2-6-10-15)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1129 kcal/mol

Physical Properties
Molecular Weight: 287.79 g/mol	logS: -4.06169	SlogP: 3.36787	Reactive groups: 1

Topological Properties
Globularity: 0.153027	Sterimol/B1: 3.12665	Sterimol/B2: 3.79912	Sterimol/B3: 4.26225
Sterimol/B4: 6.65899	Sterimol/L: 15.8261

Surface and Volume Properties
Accessible surface: 532.663	Positive charged surface: 297.81	Negative charged surface: 234.852	Volume: 284.25
Hydrophobic surface: 420.782	Hydrophilic surface: 111.881

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.