MMsINC Database Search


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MMsINC code: MMs00746517

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)CNC(=O)CCCOc1ccccc1

InChI:

InChI=1/C17H18ClNO2/c18-15-10-8-14(9-11-15)13-19-17(20)7-4-12-21-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-13H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8857 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.19371	SlogP: 4.0818	Reactive groups: 0

Topological Properties
Globularity: 0.030622	Sterimol/B1: 3.29709	Sterimol/B2: 3.61823	Sterimol/B3: 3.61917
Sterimol/B4: 4.96636	Sterimol/L: 20.3619

Surface and Volume Properties
Accessible surface: 599.497	Positive charged surface: 334.322	Negative charged surface: 265.176	Volume: 295.125
Hydrophobic surface: 539.398	Hydrophilic surface: 60.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.