MMsINC Database Search


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MMsINC code: MMs00646322

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(CC(=O)Nc1cc(ccc1)C(OC)=O)c1cc(ccc1C(C)(C)C)C

InChI:

InChI=1/C21H25NO4/c1-14-9-10-17(21(2,3)4)18(11-14)26-13-19(23)22-16-8-6-7-15(12-16)20(24)25-5/h6-12H,13H2,1-5H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.573 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -5.99347	SlogP: 4.09662	Reactive groups: 0

Topological Properties
Globularity: 0.0471943	Sterimol/B1: 2.28857	Sterimol/B2: 2.5893	Sterimol/B3: 4.93474
Sterimol/B4: 8.61479	Sterimol/L: 17.8379

Surface and Volume Properties
Accessible surface: 652.288	Positive charged surface: 436.851	Negative charged surface: 215.437	Volume: 354.5
Hydrophobic surface: 522.687	Hydrophilic surface: 129.601

Pharmacophoric Properties
Hydrogen bond donors: 1	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.