MMsINC Database Search


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MMsINC code: MMs02604662

Type: Neutral
Formula: C₂₂H₁₆ClNO₄

SMILES:

Clc1cc2c(Oc3nc(C)c(cc3C2=O)C(OCCc2ccccc2)=O)cc1

InChI:

InChI=1/C22H16ClNO4/c1-13-16(22(26)27-10-9-14-5-3-2-4-6-14)12-18-20(25)17-11-15(23)7-8-19(17)28-21(18)24-13/h2-8,11-12H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2588 kcal/mol

Physical Properties
Molecular Weight: 393.826 g/mol	logS: -6.31854	SlogP: 4.77959	Reactive groups: 0

Topological Properties
Globularity: 0.0273989	Sterimol/B1: 2.20506	Sterimol/B2: 3.64927	Sterimol/B3: 3.65144
Sterimol/B4: 9.31729	Sterimol/L: 20.6074

Surface and Volume Properties
Accessible surface: 654.854	Positive charged surface: 345.919	Negative charged surface: 308.935	Volume: 353.25
Hydrophobic surface: 565.653	Hydrophilic surface: 89.201

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.