MMsINC Database Search


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MMsINC code: MMs00649900

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccccc2)cc1)Cc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C24H21NO5/c1-2-29-23(27)19-10-8-17(9-11-19)16-30-24(28)20-12-14-21(15-13-20)25-22(26)18-6-4-3-5-7-18/h3-15H,2,16H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.778 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -6.21344	SlogP: 4.739	Reactive groups: 0

Topological Properties
Globularity: 0.0227506	Sterimol/B1: 2.48572	Sterimol/B2: 2.67987	Sterimol/B3: 4.95751
Sterimol/B4: 8.02014	Sterimol/L: 23.7826

Surface and Volume Properties
Accessible surface: 735.45	Positive charged surface: 424.833	Negative charged surface: 310.616	Volume: 385.25
Hydrophobic surface: 594.837	Hydrophilic surface: 140.613

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.