MMsINC Database Search


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MMsINC code: MMs00860763

Type: Neutral
Formula: C₂₂H₁₈ClNO₃

SMILES:

Clc1ccc(-n2c3c(cc(O)c4c3cccc4)c(C(OCC)=O)c2C)cc1

InChI:

InChI=1/C22H18ClNO3/c1-3-27-22(26)20-13(2)24(15-10-8-14(23)9-11-15)21-17-7-5-4-6-16(17)19(25)12-18(20)21/h4-12,25H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.484 kcal/mol

Physical Properties
Molecular Weight: 379.843 g/mol	logS: -6.6652	SlogP: 5.62782	Reactive groups: 0

Topological Properties
Globularity: 0.0732073	Sterimol/B1: 2.2726	Sterimol/B2: 4.87475	Sterimol/B3: 6.09301
Sterimol/B4: 6.76122	Sterimol/L: 15.8931

Surface and Volume Properties
Accessible surface: 623.825	Positive charged surface: 321.659	Negative charged surface: 288.565	Volume: 349
Hydrophobic surface: 517.625	Hydrophilic surface: 106.2

Pharmacophoric Properties
Hydrogen bond donors: 1	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.