MMsINC Database Search


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MMsINC code: MMs00875714

Type: Neutral
Formula: C₂₂H₂₂ClNO₄

SMILES:

Clc1c2OCN(Cc2c2OC(=O)C=C(c2c1)CC)CCc1ccc(OC)cc1

InChI:

InChI=1/C22H22ClNO4/c1-3-15-10-20(25)28-21-17(15)11-19(23)22-18(21)12-24(13-27-22)9-8-14-4-6-16(26-2)7-5-14/h4-7,10-11H,3,8-9,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9104 kcal/mol

Physical Properties
Molecular Weight: 399.874 g/mol	logS: -6.00683	SlogP: 4.72197	Reactive groups: 0

Topological Properties
Globularity: 0.0345238	Sterimol/B1: 2.46069	Sterimol/B2: 4.97486	Sterimol/B3: 5.71229
Sterimol/B4: 5.86547	Sterimol/L: 21.0236

Surface and Volume Properties
Accessible surface: 659.291	Positive charged surface: 411.803	Negative charged surface: 247.488	Volume: 370.125
Hydrophobic surface: 545.144	Hydrophilic surface: 114.147

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.