MMsINC Database Search


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MMsINC code: MMs02818320

Type: Neutral
Formula: C₂₅H₁₇Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1Cn1c2c(c3c1ccc(O)c3C(OC)=O)Cc1c(cccc1)C2=O

InChI:

InChI=1/C25H17Cl2NO4/c1-32-25(31)22-20(29)9-8-19-21(22)17-10-13-4-2-3-5-16(13)24(30)23(17)28(19)12-14-6-7-15(26)11-18(14)27/h2-9,11,29H,10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.886 kcal/mol

Physical Properties
Molecular Weight: 466.32 g/mol	logS: -7.20821	SlogP: 5.89017	Reactive groups: 0

Topological Properties
Globularity: 0.14553	Sterimol/B1: 3.915	Sterimol/B2: 5.25775	Sterimol/B3: 5.28705
Sterimol/B4: 8.87862	Sterimol/L: 15.0653

Surface and Volume Properties
Accessible surface: 655.206	Positive charged surface: 320.037	Negative charged surface: 329.583	Volume: 399.875
Hydrophobic surface: 545.049	Hydrophilic surface: 110.157

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.