MMsINC Database Search


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MMsINC code: MMs01345327

Type: Neutral
Formula: C₂₂H₂₂ClNO₅

SMILES:

Clc1ccc(cc1)C1(CCCC1)C(OCC(=O)Nc1ccccc1C(OC)=O)=O

InChI:

InChI=1/C22H22ClNO5/c1-28-20(26)17-6-2-3-7-18(17)24-19(25)14-29-21(27)22(12-4-5-13-22)15-8-10-16(23)11-9-15/h2-3,6-11H,4-5,12-14H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.158 kcal/mol

Physical Properties
Molecular Weight: 415.873 g/mol	logS: -6.27247	SlogP: 4.1203	Reactive groups: 0

Topological Properties
Globularity: 0.14314	Sterimol/B1: 2.06456	Sterimol/B2: 5.58144	Sterimol/B3: 6.46887
Sterimol/B4: 8.3617	Sterimol/L: 16.5748

Surface and Volume Properties
Accessible surface: 690.007	Positive charged surface: 413.563	Negative charged surface: 276.444	Volume: 380.125
Hydrophobic surface: 606.675	Hydrophilic surface: 83.332

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.