MMsINC Database Search


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MMsINC code: MMs01316379

Type: Neutral
Formula: C₂₅H₂₂ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)c1ccccc1C(OCC(=O)N(Cc1ccccc1)CC)=O

InChI:

InChI=1/C25H22ClNO4/c1-2-27(16-18-8-4-3-5-9-18)23(28)17-31-25(30)22-11-7-6-10-21(22)24(29)19-12-14-20(26)15-13-19/h3-15H,2,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.531 kcal/mol

Physical Properties
Molecular Weight: 435.907 g/mol	logS: -6.7354	SlogP: 5.0429	Reactive groups: 0

Topological Properties
Globularity: 0.193373	Sterimol/B1: 1.969	Sterimol/B2: 5.98744	Sterimol/B3: 7.16483
Sterimol/B4: 8.69904	Sterimol/L: 15.9011

Surface and Volume Properties
Accessible surface: 723.948	Positive charged surface: 375.346	Negative charged surface: 348.603	Volume: 412.125
Hydrophobic surface: 621.16	Hydrophilic surface: 102.788

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.