MMsINC Database Search


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MMsINC code: MMs02232253

Type: Neutral
Formula: C₁₇H₁₆ClNO₂

SMILES:

ClC=1C(=O)c2c3c(ccc2OC=1N(CC)CC)cccc3

InChI:

InChI=1/C17H16ClNO2/c1-3-19(4-2)17-15(18)16(20)14-12-8-6-5-7-11(12)9-10-13(14)21-17/h5-10H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.939 kcal/mol

Physical Properties
Molecular Weight: 301.773 g/mol	logS: -6.09757	SlogP: 4.2735	Reactive groups: 1

Topological Properties
Globularity: 0.0780691	Sterimol/B1: 2.29227	Sterimol/B2: 3.91161	Sterimol/B3: 5.62177
Sterimol/B4: 5.8934	Sterimol/L: 14.9564

Surface and Volume Properties
Accessible surface: 499.055	Positive charged surface: 274.636	Negative charged surface: 215.534	Volume: 281.75
Hydrophobic surface: 417.266	Hydrophilic surface: 81.789

Pharmacophoric Properties
Hydrogen bond donors: 0	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.