MMsINC Database Search


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MMsINC code: MMs01478949

Type: Neutral
Formula: C₂₃H₂₅NO₄

SMILES:

O(C(=O)c1ccccc1C(=O)c1ccccc1)CC(=O)NCC1CCCCC1

InChI:

InChI=1/C23H25NO4/c25-21(24-15-17-9-3-1-4-10-17)16-28-23(27)20-14-8-7-13-19(20)22(26)18-11-5-2-6-12-18/h2,5-8,11-14,17H,1,3-4,9-10,15-16H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1569 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -6.18636	SlogP: 3.7709	Reactive groups: 0

Topological Properties
Globularity: 0.0407798	Sterimol/B1: 2.53147	Sterimol/B2: 3.119	Sterimol/B3: 5.17435
Sterimol/B4: 9.80257	Sterimol/L: 18.2491

Surface and Volume Properties
Accessible surface: 688.169	Positive charged surface: 442.558	Negative charged surface: 245.61	Volume: 374.125
Hydrophobic surface: 592.013	Hydrophilic surface: 96.156

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.