MMsINC Database Search


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MMsINC code: MMs01538482

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(C(C)C)c1ccc(cc1)C(OCC(=O)c1cc(n(c1C)C1CC1)C)=O

InChI:

InChI=1/C21H25NO4/c1-13(2)26-18-9-5-16(6-10-18)21(24)25-12-20(23)19-11-14(3)22(15(19)4)17-7-8-17/h5-6,9-11,13,17H,7-8,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4929 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -4.08705	SlogP: 4.36224	Reactive groups: 0

Topological Properties
Globularity: 0.0150414	Sterimol/B1: 2.24341	Sterimol/B2: 3.18869	Sterimol/B3: 3.28484
Sterimol/B4: 6.64624	Sterimol/L: 21.6404

Surface and Volume Properties
Accessible surface: 664.173	Positive charged surface: 422.113	Negative charged surface: 242.06	Volume: 361
Hydrophobic surface: 513.611	Hydrophilic surface: 150.562

Pharmacophoric Properties
Hydrogen bond donors: 0	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.