MMsINC Database Search


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MMsINC code: MMs02944041

Type: Neutral
Formula: C₂₁H₁₉Cl₂NO₃

SMILES:

Clc1cc(ccc1Cl)-c1oc(C)c(c1)C(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C21H19Cl2NO3/c1-13-17(12-20(27-13)15-5-8-18(22)19(23)11-15)21(25)24-10-9-14-3-6-16(26-2)7-4-14/h3-8,11-12H,9-10H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.712 kcal/mol

Physical Properties
Molecular Weight: 404.293 g/mol	logS: -7.18656	SlogP: 5.54289	Reactive groups: 0

Topological Properties
Globularity: 0.028061	Sterimol/B1: 2.03432	Sterimol/B2: 3.26186	Sterimol/B3: 4.07213
Sterimol/B4: 10.265	Sterimol/L: 22.0101

Surface and Volume Properties
Accessible surface: 687.745	Positive charged surface: 360.802	Negative charged surface: 326.943	Volume: 367.875
Hydrophobic surface: 634.759	Hydrophilic surface: 52.986

Pharmacophoric Properties
Hydrogen bond donors: 1	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.