MMsINC Database Search


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MMsINC code: MMs00859614

Type: Neutral
Formula: C₂₃H₂₂ClNO₄

SMILES:

Clc1ccc(cc1)C1=COc2c(ccc(OCC(=O)N3CCC(CC3)C)c2)C1=O

InChI:

InChI=1/C23H22ClNO4/c1-15-8-10-25(11-9-15)22(26)14-28-18-6-7-19-21(12-18)29-13-20(23(19)27)16-2-4-17(24)5-3-16/h2-7,12-13,15H,8-11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.486 kcal/mol

Physical Properties
Molecular Weight: 411.885 g/mol	logS: -6.3799	SlogP: 4.5935	Reactive groups: 1

Topological Properties
Globularity: 0.0172235	Sterimol/B1: 2.50182	Sterimol/B2: 2.58208	Sterimol/B3: 4.21143
Sterimol/B4: 5.9148	Sterimol/L: 23.3099

Surface and Volume Properties
Accessible surface: 685.908	Positive charged surface: 392.983	Negative charged surface: 292.925	Volume: 380.25
Hydrophobic surface: 593.713	Hydrophilic surface: 92.195

Pharmacophoric Properties
Hydrogen bond donors: 0	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.