MMsINC Database Search


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MMsINC code: MMs01440973

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(C)c1ccc(cc1)CC(OCC(=O)NC(CCc1ccccc1)C)=O

InChI:

InChI=1/C21H25NO4/c1-16(8-9-17-6-4-3-5-7-17)22-20(23)15-26-21(24)14-18-10-12-19(25-2)13-11-18/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3783 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -4.40938	SlogP: 2.91834	Reactive groups: 1

Topological Properties
Globularity: 0.0377434	Sterimol/B1: 2.10863	Sterimol/B2: 2.62881	Sterimol/B3: 4.88067
Sterimol/B4: 8.30366	Sterimol/L: 21.9182

Surface and Volume Properties
Accessible surface: 702.236	Positive charged surface: 466.718	Negative charged surface: 235.518	Volume: 359.875
Hydrophobic surface: 596.586	Hydrophilic surface: 105.65

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.