MMsINC Database Search


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MMsINC code: MMs00620500

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccc(OCC(=O)Nc2cc(cc(c2)C)C)cc1C

InChI:

InChI=1/C17H18ClNO2/c1-11-6-12(2)8-14(7-11)19-17(20)10-21-15-4-5-16(18)13(3)9-15/h4-9H,10H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2655 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -5.27429	SlogP: 4.28276	Reactive groups: 0

Topological Properties
Globularity: 0.0208731	Sterimol/B1: 2.27266	Sterimol/B2: 2.41955	Sterimol/B3: 3.50035
Sterimol/B4: 6.57021	Sterimol/L: 18.1222

Surface and Volume Properties
Accessible surface: 573.389	Positive charged surface: 323.176	Negative charged surface: 250.213	Volume: 294.5
Hydrophobic surface: 519.28	Hydrophilic surface: 54.109

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.