MMsINC Database Search


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MMsINC code: MMs02816199

Type: Neutral
Formula: C₂₅H₂₅NO₄

SMILES:

O(C(=O)C(c1ccccc1)c1nc(ccc1)C(C(OCC)=O)c1ccccc1)CC

InChI:

InChI=1/C25H25NO4/c1-3-29-24(27)22(18-12-7-5-8-13-18)20-16-11-17-21(26-20)23(25(28)30-4-2)19-14-9-6-10-15-19/h5-17,22-23H,3-4H2,1-2H3/t22-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.593 kcal/mol

Physical Properties
Molecular Weight: 403.478 g/mol	logS: -5.25832	SlogP: 4.4716	Reactive groups: 0

Topological Properties
Globularity: 0.112682	Sterimol/B1: 4.09017	Sterimol/B2: 4.27628	Sterimol/B3: 5.1908
Sterimol/B4: 8.45655	Sterimol/L: 18.0788

Surface and Volume Properties
Accessible surface: 735.607	Positive charged surface: 472.421	Negative charged surface: 263.187	Volume: 402.125
Hydrophobic surface: 640.071	Hydrophilic surface: 95.536

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.