MMsINC Database Search


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MMsINC code: MMs00157678

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₄

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H21ClN2O4/c1-13-19(20(24-28-13)15-6-4-5-7-16(15)22)21(25)23-11-10-14-8-9-17(26-2)18(12-14)27-3/h4-9,12H,10-11H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.743 kcal/mol

Physical Properties
Molecular Weight: 400.862 g/mol	logS: -5.55035	SlogP: 4.29309	Reactive groups: 0

Topological Properties
Globularity: 0.0502475	Sterimol/B1: 2.22446	Sterimol/B2: 3.2232	Sterimol/B3: 4.85901
Sterimol/B4: 10.2846	Sterimol/L: 17.0137

Surface and Volume Properties
Accessible surface: 690.184	Positive charged surface: 421.685	Negative charged surface: 268.499	Volume: 374.5
Hydrophobic surface: 620.465	Hydrophilic surface: 69.719

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.