MMsINC Database Search


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MMsINC code: MMs01328635

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O(Cc1ccc(cc1)C(OC)=O)C(=O)CNC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H21NO5/c1-29-24(28)21-9-7-17(8-10-21)16-30-22(26)15-25-23(27)20-13-11-19(12-14-20)18-5-3-2-4-6-18/h2-14H,15-16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.588 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -6.51519	SlogP: 3.8798	Reactive groups: 1

Topological Properties
Globularity: 0.0144238	Sterimol/B1: 2.73313	Sterimol/B2: 3.94241	Sterimol/B3: 4.58993
Sterimol/B4: 5.04541	Sterimol/L: 25.746

Surface and Volume Properties
Accessible surface: 726.235	Positive charged surface: 421.104	Negative charged surface: 294.792	Volume: 387.875
Hydrophobic surface: 590.243	Hydrophilic surface: 135.992

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.