MMsINC Database Search


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MMsINC code: MMs01318582

Type: Neutral
Formula: C₂₅H₂₃NO₅

SMILES:

O(C(=O)c1ccccc1Cc1ccccc1)CC(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C25H23NO5/c1-2-30-25(29)21-14-8-9-15-22(21)26-23(27)17-31-24(28)20-13-7-6-12-19(20)16-18-10-4-3-5-11-18/h3-15H,2,16-17H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.517 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -6.58836	SlogP: 4.24957	Reactive groups: 0

Topological Properties
Globularity: 0.0268908	Sterimol/B1: 2.57368	Sterimol/B2: 2.71823	Sterimol/B3: 4.34505
Sterimol/B4: 9.39928	Sterimol/L: 21.0869

Surface and Volume Properties
Accessible surface: 740.495	Positive charged surface: 459.231	Negative charged surface: 281.264	Volume: 404.625
Hydrophobic surface: 625.171	Hydrophilic surface: 115.324

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.