MMsINC Database Search


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MMsINC code: MMs02946009

Type: Neutral
Formula: C₂₂H₂₂Cl₂O₅

SMILES:

Clc1ccc(cc1)C(C(C(=O)c1ccc(Cl)cc1)CC)C(C(OC)=O)C(OC)=O

InChI:

InChI=1/C22H22Cl2O5/c1-4-17(20(25)14-7-11-16(24)12-8-14)18(13-5-9-15(23)10-6-13)19(21(26)28-2)22(27)29-3/h5-12,17-19H,4H2,1-3H3/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.818 kcal/mol

Physical Properties
Molecular Weight: 437.319 g/mol	logS: -6.03403	SlogP: 4.9483	Reactive groups: 0

Topological Properties
Globularity: 0.27706	Sterimol/B1: 2.07058	Sterimol/B2: 3.98422	Sterimol/B3: 6.86143
Sterimol/B4: 7.6063	Sterimol/L: 15.887

Surface and Volume Properties
Accessible surface: 644.795	Positive charged surface: 355.62	Negative charged surface: 289.175	Volume: 388.75
Hydrophobic surface: 566.694	Hydrophilic surface: 78.101

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.