MMsINC Database Search


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MMsINC code: MMs03724390

Type: Neutral
Formula: C₁₆H₁₄ClNO₂

SMILES:

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

InChI:

InChI=1/C16H14ClNO2/c1-2-16(11-6-4-3-5-7-11)13-10-12(17)8-9-14(13)18-15(19)20-16/h3-10H,2H2,1H3,(H,18,19)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2625 kcal/mol

Physical Properties
Molecular Weight: 287.746 g/mol	logS: -4.81736	SlogP: 4.8672	Reactive groups: 0

Topological Properties
Globularity: 0.408372	Sterimol/B1: 2.24912	Sterimol/B2: 4.1915	Sterimol/B3: 6.08951
Sterimol/B4: 7.16023	Sterimol/L: 12.0028

Surface and Volume Properties
Accessible surface: 476.362	Positive charged surface: 235.595	Negative charged surface: 240.767	Volume: 262.25
Hydrophobic surface: 378.571	Hydrophilic surface: 97.791

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.