MMsINC Database Search


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MMsINC code: MMs01546979

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(CCC)c1ccc(cc1OC)C(OCC(=O)Nc1cc(C)c(cc1)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.434 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -5.34062	SlogP: 3.89634	Reactive groups: 0

Topological Properties
Globularity: 0.0137878	Sterimol/B1: 1.969	Sterimol/B2: 3.11477	Sterimol/B3: 3.2311
Sterimol/B4: 9.56729	Sterimol/L: 20.6044

Surface and Volume Properties
Accessible surface: 705.334	Positive charged surface: 485.351	Negative charged surface: 219.983	Volume: 364.25
Hydrophobic surface: 582.974	Hydrophilic surface: 122.36

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.