MMsINC Database Search


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MMsINC code: MMs01470772

Type: Neutral
Formula: C₂₁H₂₄ClNO₆

SMILES:

Clc1ccccc1CNC(=O)COC(=O)CCc1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C21H24ClNO6/c1-26-17-10-14(11-18(27-2)21(17)28-3)8-9-20(25)29-13-19(24)23-12-15-6-4-5-7-16(15)22/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8594 kcal/mol

Physical Properties
Molecular Weight: 421.877 g/mol	logS: -4.5359	SlogP: 3.42437	Reactive groups: 1

Topological Properties
Globularity: 0.0203995	Sterimol/B1: 2.36022	Sterimol/B2: 3.43804	Sterimol/B3: 3.64261
Sterimol/B4: 9.49219	Sterimol/L: 23.2128

Surface and Volume Properties
Accessible surface: 749.153	Positive charged surface: 515.52	Negative charged surface: 233.633	Volume: 389.875
Hydrophobic surface: 635.22	Hydrophilic surface: 113.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.