MMsINC Database Search


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MMsINC code: MMs00479718

Type: Neutral
Formula: C₂₂H₁₈ClNO₃

SMILES:

Clc1ccccc1C(OC1=CC(=O)N(C2=C1CCCC2)c1ccccc1)=O

InChI:

InChI=1/C22H18ClNO3/c23-18-12-6-4-10-16(18)22(26)27-20-14-21(25)24(15-8-2-1-3-9-15)19-13-7-5-11-17(19)20/h1-4,6,8-10,12,14H,5,7,11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.921 kcal/mol

Physical Properties
Molecular Weight: 379.843 g/mol	logS: -6.23065	SlogP: 5.2556	Reactive groups: 0

Topological Properties
Globularity: 0.0815382	Sterimol/B1: 3.93235	Sterimol/B2: 3.98412	Sterimol/B3: 4.43749
Sterimol/B4: 6.07676	Sterimol/L: 18.2916

Surface and Volume Properties
Accessible surface: 610.071	Positive charged surface: 333.314	Negative charged surface: 276.757	Volume: 348.625
Hydrophobic surface: 560.071	Hydrophilic surface: 50

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.