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MMsINC code: MMs03121075

Type: Ionized
Formula: C₂₂H₁₈NO₄-

SMILES:

O(C(C(=O)Nc1ccc(cc1)C(=O)[O-])C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H19NO4/c1-15(21(24)23-19-11-7-18(8-12-19)22(25)26)27-20-13-9-17(10-14-20)16-5-3-2-4-6-16/h2-15H,1H3,(H,23,24)(H,25,26)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9909 kcal/mol

Physical Properties
Molecular Weight: 360.389 g/mol	logS: -6.41513	SlogP: 3.1231	Reactive groups: 0

Topological Properties
Globularity: 0.0433239	Sterimol/B1: 2.12504	Sterimol/B2: 2.53691	Sterimol/B3: 5.05941
Sterimol/B4: 6.01715	Sterimol/L: 21.8649

Surface and Volume Properties
Accessible surface: 654.772	Positive charged surface: 328.17	Negative charged surface: 321.865	Volume: 346.875
Hydrophobic surface: 504.767	Hydrophilic surface: 150.005

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

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:

MMs03121074
PUBCHEM-ZINC04426250