MMsINC Database Search


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MMsINC code: MMs01586251

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(C)c1cc(ccc1)CNC(=O)COC(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H25NO4/c1-21(2,3)17-10-8-16(9-11-17)20(24)26-14-19(23)22-13-15-6-5-7-18(12-15)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)=93.8444 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -5.77704	SlogP: 3.7323	Reactive groups: 0

Topological Properties
Globularity: 0.0319108	Sterimol/B1: 2.45754	Sterimol/B2: 3.42522	Sterimol/B3: 4.58274
Sterimol/B4: 5.26221	Sterimol/L: 21.8737

Surface and Volume Properties
Accessible surface: 683.2	Positive charged surface: 451.214	Negative charged surface: 231.986	Volume: 360
Hydrophobic surface: 524.409	Hydrophilic surface: 158.791

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.