MMsINC Database Search


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MMsINC code: MMs02604699

Type: Neutral
Formula: C₂₂H₁₆ClNO₄

SMILES:

Clc1cc2c(Oc3nc(-c4ccccc4)c(cc3C2=O)C(OCC)=O)cc1C

InChI:

InChI=1/C22H16ClNO4/c1-3-27-22(26)15-10-16-20(25)14-11-17(23)12(2)9-18(14)28-21(16)24-19(15)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.876 kcal/mol

Physical Properties
Molecular Weight: 393.826 g/mol	logS: -7.05864	SlogP: 5.22382	Reactive groups: 0

Topological Properties
Globularity: 0.0252454	Sterimol/B1: 1.969	Sterimol/B2: 2.8409	Sterimol/B3: 3.40037
Sterimol/B4: 10.3005	Sterimol/L: 16.5729

Surface and Volume Properties
Accessible surface: 649.544	Positive charged surface: 362.229	Negative charged surface: 285.133	Volume: 352.75
Hydrophobic surface: 545.179	Hydrophilic surface: 104.365

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.