MMsINC Database Search


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MMsINC code: MMs01546978

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(CCC)c1ccc(cc1OC)C(OCC(=O)Nc1cccc(C)c1C)=O

InChI:

InChI=1/C21H25NO5/c1-5-11-26-18-10-9-16(12-19(18)25-4)21(24)27-13-20(23)22-17-8-6-7-14(2)15(17)3/h6-10,12H,5,11,13H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.89 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -5.02717	SlogP: 3.89634	Reactive groups: 0

Topological Properties
Globularity: 0.0130783	Sterimol/B1: 1.969	Sterimol/B2: 2.76735	Sterimol/B3: 3.33437
Sterimol/B4: 9.44216	Sterimol/L: 21.0803

Surface and Volume Properties
Accessible surface: 702.539	Positive charged surface: 480.992	Negative charged surface: 221.547	Volume: 366.875
Hydrophobic surface: 590.083	Hydrophilic surface: 112.456

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.