MMsINC Database Search


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

MMsINC code: MMs00965192

Type: Neutral
Formula: C₂₄H₂₂ClNO₃

SMILES:

Clc1ccc(cc1)C1CC(=O)c2c([nH]c(C(OCC)=O)c2Cc2ccccc2)C1

InChI:

InChI=1/C24H22ClNO3/c1-2-29-24(28)23-19(12-15-6-4-3-5-7-15)22-20(26-23)13-17(14-21(22)27)16-8-10-18(25)11-9-16/h3-11,17,26H,2,12-14H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5073 kcal/mol

Physical Properties
Molecular Weight: 407.897 g/mol	logS: -5.45473	SlogP: 5.34824	Reactive groups: 0

Topological Properties
Globularity: 0.0841093	Sterimol/B1: 2.19598	Sterimol/B2: 3.47973	Sterimol/B3: 4.52789
Sterimol/B4: 11.1041	Sterimol/L: 17.9221

Surface and Volume Properties
Accessible surface: 677.416	Positive charged surface: 388.861	Negative charged surface: 288.555	Volume: 386.5
Hydrophobic surface: 575.376	Hydrophilic surface: 102.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.