MMsINC Database Search


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MMsINC code: MMs01804030

Type: Neutral
Formula: C₂₄H₁₇NO₅

SMILES:

O1c2c(C=C(c3ccc(cc3)C(=O)Nc3ccccc3C(OC)=O)C1=O)cccc2

InChI:

InChI=1/C24H17NO5/c1-29-23(27)18-7-3-4-8-20(18)25-22(26)16-12-10-15(11-13-16)19-14-17-6-2-5-9-21(17)30-24(19)28/h2-14H,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.196 kcal/mol

Physical Properties
Molecular Weight: 399.402 g/mol	logS: -6.90021	SlogP: 4.1851	Reactive groups: 0

Topological Properties
Globularity: 0.0418698	Sterimol/B1: 2.21876	Sterimol/B2: 3.92911	Sterimol/B3: 4.5863
Sterimol/B4: 8.73327	Sterimol/L: 20.5158

Surface and Volume Properties
Accessible surface: 672.068	Positive charged surface: 389.262	Negative charged surface: 282.806	Volume: 368.75
Hydrophobic surface: 558.004	Hydrophilic surface: 114.064

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.