MMsINC Database Search


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MMsINC code: MMs00533905

Type: Neutral
Formula: C₂₂H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)CN1C(O)(c2c(cccc2)C1=O)Cc1ccccc1

InChI:

InChI=1/C22H18ClNO2/c23-18-12-10-17(11-13-18)15-24-21(25)19-8-4-5-9-20(19)22(24,26)14-16-6-2-1-3-7-16/h1-13,26H,14-15H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5167 kcal/mol

Physical Properties
Molecular Weight: 363.844 g/mol	logS: -5.7324	SlogP: 4.96167	Reactive groups: 0

Topological Properties
Globularity: 0.125985	Sterimol/B1: 3.17476	Sterimol/B2: 4.09356	Sterimol/B3: 4.24586
Sterimol/B4: 8.42928	Sterimol/L: 15.1435

Surface and Volume Properties
Accessible surface: 578.689	Positive charged surface: 289.151	Negative charged surface: 289.538	Volume: 341.875
Hydrophobic surface: 522.293	Hydrophilic surface: 56.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.