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MMsINC code: MMs03667909

Type: Ionized
Formula: C₂₃H₂₃ClNO₃-

SMILES:

Clc1ccc(cc1)-c1n(CCOc2cccc(C)c2C)c(cc1)CCC(=O)[O-]

InChI:

InChI=1/C23H24ClNO3/c1-16-4-3-5-22(17(16)2)28-15-14-25-20(11-13-23(26)27)10-12-21(25)18-6-8-19(24)9-7-18/h3-10,12H,11,13-15H2,1-2H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3932 kcal/mol

Physical Properties
Molecular Weight: 396.894 g/mol	logS: -5.65685	SlogP: 4.45321	Reactive groups: 0

Topological Properties
Globularity: 0.116014	Sterimol/B1: 3.26583	Sterimol/B2: 4.1302	Sterimol/B3: 4.61769
Sterimol/B4: 7.49969	Sterimol/L: 15.0476

Surface and Volume Properties
Accessible surface: 616.324	Positive charged surface: 324.43	Negative charged surface: 291.894	Volume: 388
Hydrophobic surface: 518.823	Hydrophilic surface: 97.501

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03667908
PUBCHEM-ZINC06302601