MMsINC Database Search


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MMsINC code: MMs01586233

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O(C(=O)c1ccc(cc1)C(C)(C)C)C(C(=O)Nc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C22H25NO4/c1-14(24)16-8-12-19(13-9-16)23-20(25)15(2)27-21(26)17-6-10-18(11-7-17)22(3,4)5/h6-13,15H,1-5H3,(H,23,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.282 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -6.4221	SlogP: 4.3707	Reactive groups: 0

Topological Properties
Globularity: 0.0301535	Sterimol/B1: 2.1335	Sterimol/B2: 2.72638	Sterimol/B3: 4.27249
Sterimol/B4: 8.58223	Sterimol/L: 20.444

Surface and Volume Properties
Accessible surface: 667.41	Positive charged surface: 396.132	Negative charged surface: 271.279	Volume: 368.625
Hydrophobic surface: 486.773	Hydrophilic surface: 180.637

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.