MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01321622

Type: Neutral
Formula: C₂₅H₂₂ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)c1ccccc1C(OCC(=O)Nc1ccc(cc1)C(C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.366 kcal/mol

Physical Properties
Molecular Weight: 435.907 g/mol	logS: -8.0745	SlogP: 5.4899	Reactive groups: 0

Topological Properties
Globularity: 0.0389717	Sterimol/B1: 3.20069	Sterimol/B2: 5.11957	Sterimol/B3: 6.45766
Sterimol/B4: 6.47759	Sterimol/L: 19.2757

Surface and Volume Properties
Accessible surface: 733.551	Positive charged surface: 401.014	Negative charged surface: 332.537	Volume: 410.25
Hydrophobic surface: 604.457	Hydrophilic surface: 129.094

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.