MMsINC Database Search


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MMsINC code: MMs02125626

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₄

SMILES:

Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)N2CCOCC2)c1C

InChI:

InChI=1/C23H23ClN2O4/c1-15-19(14-22(27)25-9-11-30-12-10-25)20-13-18(29-2)7-8-21(20)26(15)23(28)16-3-5-17(24)6-4-16/h3-8,13H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.622 kcal/mol

Physical Properties
Molecular Weight: 426.9 g/mol	logS: -5.21515	SlogP: 3.70149	Reactive groups: 0

Topological Properties
Globularity: 0.0993512	Sterimol/B1: 2.07099	Sterimol/B2: 3.78875	Sterimol/B3: 4.78141
Sterimol/B4: 10.7869	Sterimol/L: 17.8346

Surface and Volume Properties
Accessible surface: 691.443	Positive charged surface: 429.848	Negative charged surface: 258.835	Volume: 394.375
Hydrophobic surface: 619.624	Hydrophilic surface: 71.819

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.