MMsINC Database Search


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MMsINC code: MMs00200945

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₄

SMILES:

Clc1cc(C(NC(=O)CC)c2cc(OC)c(OC)cc2)c(O)c2ncccc12

InChI:

InChI=1/C21H21ClN2O4/c1-4-18(25)24-19(12-7-8-16(27-2)17(10-12)28-3)14-11-15(22)13-6-5-9-23-20(13)21(14)26/h5-11,19,26H,4H2,1-3H3,(H,24,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.381 kcal/mol

Physical Properties
Molecular Weight: 400.862 g/mol	logS: -4.56968	SlogP: 4.3221	Reactive groups: 0

Topological Properties
Globularity: 0.299039	Sterimol/B1: 2.41006	Sterimol/B2: 4.42499	Sterimol/B3: 5.84725
Sterimol/B4: 11.4557	Sterimol/L: 14.154

Surface and Volume Properties
Accessible surface: 653.436	Positive charged surface: 431.289	Negative charged surface: 217.319	Volume: 367.5
Hydrophobic surface: 538.906	Hydrophilic surface: 114.53

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.