MMsINC Database Search


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MMsINC code: MMs01312851

Type: Neutral
Formula: C₂₁H₂₂ClNO₅

SMILES:

Clc1ccc(cc1)C(=O)NC(C(C)C)C(OCC(=O)c1ccccc1OC)=O

InChI:

InChI=1/C21H22ClNO5/c1-13(2)19(23-20(25)14-8-10-15(22)11-9-14)21(26)28-12-17(24)16-6-4-5-7-18(16)27-3/h4-11,13,19H,12H2,1-3H3,(H,23,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.895 kcal/mol

Physical Properties
Molecular Weight: 403.862 g/mol	logS: -5.55385	SlogP: 3.5291	Reactive groups: 0

Topological Properties
Globularity: 0.0372194	Sterimol/B1: 2.27119	Sterimol/B2: 3.80315	Sterimol/B3: 3.83395
Sterimol/B4: 8.08911	Sterimol/L: 20.4397

Surface and Volume Properties
Accessible surface: 687.313	Positive charged surface: 390.559	Negative charged surface: 296.755	Volume: 372.25
Hydrophobic surface: 562.982	Hydrophilic surface: 124.331

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.