MMsINC Database Search


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MMsINC code: MMs01578182

Type: Neutral
Formula: C₂₅H₂₃NO₄

SMILES:

O(C(=O)c1ccccc1C(=O)c1ccccc1)CC(=O)c1cc(n(CC=C)c1C)C

InChI:

InChI=1/C25H23NO4/c1-4-14-26-17(2)15-22(18(26)3)23(27)16-30-25(29)21-13-9-8-12-20(21)24(28)19-10-6-5-7-11-19/h4-13,15H,1,14,16H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.318 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -5.39891	SlogP: 4.82804	Reactive groups: 0

Topological Properties
Globularity: 0.0662097	Sterimol/B1: 2.546	Sterimol/B2: 3.82861	Sterimol/B3: 6.02333
Sterimol/B4: 8.67339	Sterimol/L: 17.771

Surface and Volume Properties
Accessible surface: 702.624	Positive charged surface: 394.978	Negative charged surface: 307.646	Volume: 399.625
Hydrophobic surface: 562.813	Hydrophilic surface: 139.811

Pharmacophoric Properties
Hydrogen bond donors: 0	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.