MMsINC Database Search


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MMsINC code: MMs01457842

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)C(C)C)CC(=O)c1ccc(cc1)CC

InChI:

InChI=1/C22H25NO4/c1-4-16-10-12-17(13-11-16)19(24)14-27-22(26)20(15(2)3)23-21(25)18-8-6-5-7-9-18/h5-13,15,20H,4,14H2,1-3H3,(H,23,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.358 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -5.75832	SlogP: 3.42947	Reactive groups: 0

Topological Properties
Globularity: 0.0219574	Sterimol/B1: 2.27238	Sterimol/B2: 3.59734	Sterimol/B3: 4.06281
Sterimol/B4: 6.90645	Sterimol/L: 21.3394

Surface and Volume Properties
Accessible surface: 670.109	Positive charged surface: 401.71	Negative charged surface: 268.399	Volume: 368.25
Hydrophobic surface: 528.69	Hydrophilic surface: 141.419

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.