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CHEMBRIDGE-ZINC04179696

MMsINC code: MMs00764873

Type: Ionized
Formula: C₂₃H₂₄NO₄-

SMILES:

O1C2CCC1C(C(=O)[O-])C2C(=O)NCCC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H25NO4/c25-22(20-18-11-12-19(28-18)21(20)23(26)27)24-14-13-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-21H,11-14H2,(H,24,25)(H,26,27)/p-1/t18-,19+,20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7756 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.448 g/mol	logS: -4.04982	SlogP: 1.8683	Reactive groups: 0

Topological Properties
Globularity: 0.0824102	Sterimol/B1: 2.33507	Sterimol/B2: 3.38767	Sterimol/B3: 4.40635
Sterimol/B4: 9.50059	Sterimol/L: 16.1442

Surface and Volume Properties
Accessible surface: 654.713	Positive charged surface: 389.822	Negative charged surface: 264.89	Volume: 368.625
Hydrophobic surface: 532.018	Hydrophilic surface: 122.695

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs00764872
CHEMBRIDGE-ZINC04179696