MMsINC Database Search


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MMsINC code: MMs00731815

Type: Neutral
Formula: C₁₇H₁₆ClNO₂

SMILES:

Clc1ccccc1CNC(=O)c1cc(OCC=C)ccc1

InChI:

InChI=1/C17H16ClNO2/c1-2-10-21-15-8-5-7-13(11-15)17(20)19-12-14-6-3-4-9-16(14)18/h2-9,11H,1,10,12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4897 kcal/mol

Physical Properties
Molecular Weight: 301.773 g/mol	logS: -4.57981	SlogP: 4.1012	Reactive groups: 0

Topological Properties
Globularity: 0.0382921	Sterimol/B1: 3.12684	Sterimol/B2: 3.8684	Sterimol/B3: 4.66207
Sterimol/B4: 5.17629	Sterimol/L: 18.9245

Surface and Volume Properties
Accessible surface: 564.903	Positive charged surface: 289.107	Negative charged surface: 275.796	Volume: 291
Hydrophobic surface: 454.424	Hydrophilic surface: 110.479

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.