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MMsINC code: MMs01915706

Type: Tautomer
Formula: C₂₄H₁₇NO₅

SMILES:

OC1=C(C(=O)c2ccccc2)C(N(C1=O)c1cc(ccc1)C(O)=O)c1ccccc1

InChI:

InChI=1/C24H17NO5/c26-21(16-10-5-2-6-11-16)19-20(15-8-3-1-4-9-15)25(23(28)22(19)27)18-13-7-12-17(14-18)24(29)30/h1-14,20,27H,(H,29,30)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.51 kcal/mol

Physical Properties
Molecular Weight: 399.402 g/mol	logS: -5.65586	SlogP: 4.2632	Reactive groups: 1

Topological Properties
Globularity: 0.186902	Sterimol/B1: 2.55972	Sterimol/B2: 4.24729	Sterimol/B3: 4.89636
Sterimol/B4: 8.2204	Sterimol/L: 17.3803

Surface and Volume Properties
Accessible surface: 637.317	Positive charged surface: 331.545	Negative charged surface: 305.772	Volume: 366
Hydrophobic surface: 437.848	Hydrophilic surface: 199.469

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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

search links for this molecule:

Parent related molecule:

MMs01915705
IBS-ZINC05027059