MMsINC Database Search


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MMsINC code: MMs01328834

Type: Neutral
Formula: C₂₅H₂₅NO₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)COC(=O)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H25NO4/c1-29-22-14-12-19(13-15-22)17-26-24(27)18-30-25(28)16-23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,23H,16-18H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.997 kcal/mol

Physical Properties
Molecular Weight: 403.478 g/mol	logS: -5.34331	SlogP: 4.3432	Reactive groups: 1

Topological Properties
Globularity: 0.0511074	Sterimol/B1: 2.5816	Sterimol/B2: 4.44655	Sterimol/B3: 5.22775
Sterimol/B4: 6.10673	Sterimol/L: 22.5621

Surface and Volume Properties
Accessible surface: 739.645	Positive charged surface: 472.322	Negative charged surface: 267.323	Volume: 399.625
Hydrophobic surface: 645.237	Hydrophilic surface: 94.408

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.