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MMsINC code: MMs01996114

Type: Ionized
Formula: C₂₃H₁₈NO₅-

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)[O-])cc1)CC

InChI:

InChI=1/C23H19NO5/c1-2-29-23(28)15-11-13-16(14-12-15)24-21(25)19-9-5-3-7-17(19)18-8-4-6-10-20(18)22(26)27/h3-14H,2H2,1H3,(H,24,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6802 kcal/mol

Physical Properties
Molecular Weight: 388.399 g/mol	logS: -6.72004	SlogP: 3.1461	Reactive groups: 0

Topological Properties
Globularity: 0.103095	Sterimol/B1: 3.57607	Sterimol/B2: 5.47254	Sterimol/B3: 5.83774
Sterimol/B4: 5.85531	Sterimol/L: 18.0739

Surface and Volume Properties
Accessible surface: 647.975	Positive charged surface: 352.806	Negative charged surface: 294.882	Volume: 367
Hydrophobic surface: 505.564	Hydrophilic surface: 142.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01996113
IFLAB-ZINC02700795