MMsINC Database Search


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MMsINC code: MMs00195671

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O(C)c1cc(ccc1OC)CCN1C(=O)C(CC1=O)C(C)c1ccccc1

InChI:

InChI=1/C22H25NO4/c1-15(17-7-5-4-6-8-17)18-14-21(24)23(22(18)25)12-11-16-9-10-19(26-2)20(13-16)27-3/h4-10,13,15,18H,11-12,14H2,1-3H3/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3161 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -4.10639	SlogP: 3.42507	Reactive groups: 0

Topological Properties
Globularity: 0.0449387	Sterimol/B1: 2.71716	Sterimol/B2: 3.90389	Sterimol/B3: 4.03279
Sterimol/B4: 7.55276	Sterimol/L: 17.4782

Surface and Volume Properties
Accessible surface: 651.656	Positive charged surface: 454.919	Negative charged surface: 196.737	Volume: 364.125
Hydrophobic surface: 555.753	Hydrophilic surface: 95.903

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.