MMsINC Database Search


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MMsINC code: MMs01405029

Type: Neutral
Formula: C₂₂H₂₂ClNO₅

SMILES:

Clc1ccccc1CNC(=O)COC(=O)c1oc2c(cccc2)c1COC(C)C

InChI:

InChI=1/C22H22ClNO5/c1-14(2)27-12-17-16-8-4-6-10-19(16)29-21(17)22(26)28-13-20(25)24-11-15-7-3-5-9-18(15)23/h3-10,14H,11-13H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7568 kcal/mol

Physical Properties
Molecular Weight: 415.873 g/mol	logS: -6.81024	SlogP: 5.0172	Reactive groups: 0

Topological Properties
Globularity: 0.0358119	Sterimol/B1: 2.70825	Sterimol/B2: 2.75577	Sterimol/B3: 5.59961
Sterimol/B4: 10.0592	Sterimol/L: 19.9545

Surface and Volume Properties
Accessible surface: 722.605	Positive charged surface: 421.993	Negative charged surface: 295.365	Volume: 384.625
Hydrophobic surface: 585.217	Hydrophilic surface: 137.388

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.