MMsINC Database Search


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MMsINC code: MMs02954340

Type: Neutral
Formula: C₂₀H₂₂Cl₂N₂O₄

SMILES:

Clc1cc(cc(Cl)c1OC)C(=O)Nc1cc(OC)c(NC(=O)CCCC)cc1

InChI:

InChI=1/C20H22Cl2N2O4/c1-4-5-6-18(25)24-16-8-7-13(11-17(16)27-2)23-20(26)12-9-14(21)19(28-3)15(22)10-12/h7-11H,4-6H2,1-3H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.036 kcal/mol

Physical Properties
Molecular Weight: 425.312 g/mol	logS: -6.36587	SlogP: 5.3916	Reactive groups: 0

Topological Properties
Globularity: 0.0176847	Sterimol/B1: 3.38953	Sterimol/B2: 3.44612	Sterimol/B3: 3.68093
Sterimol/B4: 8.49644	Sterimol/L: 23.0045

Surface and Volume Properties
Accessible surface: 711.184	Positive charged surface: 443.938	Negative charged surface: 267.246	Volume: 380
Hydrophobic surface: 597.124	Hydrophilic surface: 114.06

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.