MMsINC Database Search


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MMsINC code: MMs01868042

Type: Neutral
Formula: C₂₂H₂₂ClNO₅

SMILES:

Clc1c2OCN(Cc2c2OC(=O)C(C)=C(c2c1)C)Cc1ccc(OC)cc1OC

InChI:

InChI=1/C22H22ClNO5/c1-12-13(2)22(25)29-20-16(12)8-18(23)21-17(20)10-24(11-28-21)9-14-5-6-15(26-3)7-19(14)27-4/h5-8H,9-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.273 kcal/mol

Physical Properties
Molecular Weight: 415.873 g/mol	logS: -5.49747	SlogP: 4.9545	Reactive groups: 0

Topological Properties
Globularity: 0.0696833	Sterimol/B1: 2.93295	Sterimol/B2: 4.84017	Sterimol/B3: 5.11964
Sterimol/B4: 6.11174	Sterimol/L: 19.2781

Surface and Volume Properties
Accessible surface: 668.372	Positive charged surface: 448.916	Negative charged surface: 219.456	Volume: 376.375
Hydrophobic surface: 579.367	Hydrophilic surface: 89.005

Pharmacophoric Properties
Hydrogen bond donors: 0	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.