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ENAMINE-ZINC07109741

MMsINC code: MMs01722518

Type: Ionized
Formula: C₂₆H₂₅ClNO₂-

SMILES:

Clc1ccccc1\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(=O)[O-])C(CC)(C)C

InChI:

InChI=1/C26H26ClNO2/c1-4-26(2,3)18-14-17(13-16-9-5-7-11-21(16)27)24-20(15-18)23(25(29)30)19-10-6-8-12-22(19)28-24/h5-13,18H,4,14-15H2,1-3H3,(H,29,30)/p-1/b17-13+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.547 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 418.944 g/mol	logS: -8.50446	SlogP: 5.79087	Reactive groups: 0

Topological Properties
Globularity: 0.0851235	Sterimol/B1: 3.28497	Sterimol/B2: 4.11862	Sterimol/B3: 4.21418
Sterimol/B4: 8.86715	Sterimol/L: 15.8815

Surface and Volume Properties
Accessible surface: 659.39	Positive charged surface: 352.843	Negative charged surface: 301.977	Volume: 411.625
Hydrophobic surface: 526.083	Hydrophilic surface: 133.307

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

Parent related molecule:

MMs01722517
ENAMINE-ZINC07109741