MMsINC Database Search


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MMsINC code: MMs01958251

Type: Neutral
Formula: C₂₂H₂₅NO₅

SMILES:

O1c2c(C(=O)CC1(C)C)c(O)cc(OCC(=O)Nc1ccc(cc1)C(C)C)c2

InChI:

InChI=1/C22H25NO5/c1-13(2)14-5-7-15(8-6-14)23-20(26)12-27-16-9-17(24)21-18(25)11-22(3,4)28-19(21)10-16/h5-10,13,24H,11-12H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.384 kcal/mol

Physical Properties
Molecular Weight: 383.444 g/mol	logS: -5.61457	SlogP: 4.2769	Reactive groups: 0

Topological Properties
Globularity: 0.0238951	Sterimol/B1: 2.46561	Sterimol/B2: 4.30475	Sterimol/B3: 4.79608
Sterimol/B4: 4.8795	Sterimol/L: 21.4231

Surface and Volume Properties
Accessible surface: 675.476	Positive charged surface: 439.759	Negative charged surface: 235.716	Volume: 369.875
Hydrophobic surface: 468.664	Hydrophilic surface: 206.812

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.