MMsINC Database Search


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MMsINC code: MMs01546683

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CC(=O)N1CC(CCC1)C

InChI:

InChI=1/C22H25NO4/c1-17-9-8-14-23(15-17)20(24)16-27-21(25)22(26,18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,17,26H,8-9,14-16H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.349 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -4.35447	SlogP: 3.0357	Reactive groups: 0

Topological Properties
Globularity: 0.0927386	Sterimol/B1: 2.70947	Sterimol/B2: 5.3128	Sterimol/B3: 5.58367
Sterimol/B4: 5.95612	Sterimol/L: 16.8293

Surface and Volume Properties
Accessible surface: 649.527	Positive charged surface: 418.254	Negative charged surface: 231.273	Volume: 365.75
Hydrophobic surface: 548.605	Hydrophilic surface: 100.922

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.