MMsINC Database Search


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MMsINC code: MMs00567659

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(CC)c1ccc(cc1)C(NC(=O)Cc1ccccc1)CC(OCC)=O

InChI:

InChI=1/C21H25NO4/c1-3-25-18-12-10-17(11-13-18)19(15-21(24)26-4-2)22-20(23)14-16-8-6-5-7-9-16/h5-13,19H,3-4,14-15H2,1-2H3,(H,22,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6028 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -4.35527	SlogP: 3.53397	Reactive groups: 1

Topological Properties
Globularity: 0.067934	Sterimol/B1: 2.12475	Sterimol/B2: 3.33865	Sterimol/B3: 4.12875
Sterimol/B4: 11.5268	Sterimol/L: 18.7789

Surface and Volume Properties
Accessible surface: 689.2	Positive charged surface: 458.832	Negative charged surface: 230.368	Volume: 357.25
Hydrophobic surface: 578.074	Hydrophilic surface: 111.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.