MMsINC Database Search


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MMsINC code: MMs03005488

Type: Neutral
Formula: C₂₂H₂₁Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1CC(Oc1cc2c(n(CC)c(C)c2C(OCC)=O)cc1)=O

InChI:

InChI=1/C22H21Cl2NO4/c1-4-25-13(3)21(22(27)28-5-2)17-12-16(8-9-19(17)25)29-20(26)10-14-6-7-15(23)11-18(14)24/h6-9,11-12H,4-5,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7227 kcal/mol

Physical Properties
Molecular Weight: 434.319 g/mol	logS: -6.56244	SlogP: 5.86759	Reactive groups: 0

Topological Properties
Globularity: 0.0877077	Sterimol/B1: 2.35534	Sterimol/B2: 3.39755	Sterimol/B3: 5.25016
Sterimol/B4: 10.4254	Sterimol/L: 17.1309

Surface and Volume Properties
Accessible surface: 712.932	Positive charged surface: 371.341	Negative charged surface: 336.439	Volume: 393.25
Hydrophobic surface: 601.774	Hydrophilic surface: 111.158

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.