MMsINC Database Search


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MMsINC code: MMs00268332

Type: Neutral
Formula: C₂₅H₂₀ClNO₃

SMILES:

Clc1cc2c(nc(cc2-c2ccccc2)-c2ccc(OCC(OCC)=O)cc2)cc1

InChI:

InChI=1/C25H20ClNO3/c1-2-29-25(28)16-30-20-11-8-18(9-12-20)24-15-21(17-6-4-3-5-7-17)22-14-19(26)10-13-23(22)27-24/h3-15H,2,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.83 kcal/mol

Physical Properties
Molecular Weight: 417.892 g/mol	logS: -8.31503	SlogP: 6.1641	Reactive groups: 1

Topological Properties
Globularity: 0.0128586	Sterimol/B1: 3.03833	Sterimol/B2: 3.20286	Sterimol/B3: 4.92618
Sterimol/B4: 7.39033	Sterimol/L: 22.0518

Surface and Volume Properties
Accessible surface: 732.174	Positive charged surface: 382.413	Negative charged surface: 334.019	Volume: 393.75
Hydrophobic surface: 635.802	Hydrophilic surface: 96.372

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.