MMsINC Database Search


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MMsINC code: MMs00699543

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)cc1)CCOC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.371 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -5.89882	SlogP: 4.0396	Reactive groups: 0

Topological Properties
Globularity: 0.0171628	Sterimol/B1: 2.47187	Sterimol/B2: 3.98646	Sterimol/B3: 4.57039
Sterimol/B4: 5.08049	Sterimol/L: 21.7179

Surface and Volume Properties
Accessible surface: 671.229	Positive charged surface: 454.273	Negative charged surface: 216.957	Volume: 356.875
Hydrophobic surface: 539.417	Hydrophilic surface: 131.812

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.