MMsINC Database Search


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MMsINC code: MMs03695829

Type: Neutral
Formula: C₁₇H₁₆ClNO₂

SMILES:

Clc1cc2c(NC(OC2(CCC)c2ccccc2)=O)cc1

InChI:

InChI=1/C17H16ClNO2/c1-2-10-17(12-6-4-3-5-7-12)14-11-13(18)8-9-15(14)19-16(20)21-17/h3-9,11H,2,10H2,1H3,(H,19,20)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1766 kcal/mol

Physical Properties
Molecular Weight: 301.773 g/mol	logS: -5.33258	SlogP: 5.2573	Reactive groups: 0

Topological Properties
Globularity: 0.382629	Sterimol/B1: 2.337	Sterimol/B2: 4.42535	Sterimol/B3: 5.65319
Sterimol/B4: 8.26455	Sterimol/L: 12.0402

Surface and Volume Properties
Accessible surface: 504.335	Positive charged surface: 257.59	Negative charged surface: 246.745	Volume: 277.875
Hydrophobic surface: 409.484	Hydrophilic surface: 94.851

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.