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MMsINC code: MMs00653000

Type: Neutral
Formula: C₂₃H₂₅NO₅

SMILES:

O1c2c(C(=O)CC1(C)C)c(O)cc(OCC(=O)c1ccc(N3CCCC3)cc1)c2

InChI:

InChI=1/C23H25NO5/c1-23(2)13-19(26)22-18(25)11-17(12-21(22)29-23)28-14-20(27)15-5-7-16(8-6-15)24-9-3-4-10-24/h5-8,11-12,25H,3-4,9-10,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.481 kcal/mol

Physical Properties
Molecular Weight: 395.455 g/mol	logS: -4.69282	SlogP: 3.9979	Reactive groups: 0

Topological Properties
Globularity: 0.021197	Sterimol/B1: 2.11211	Sterimol/B2: 4.60031	Sterimol/B3: 4.67514
Sterimol/B4: 4.87047	Sterimol/L: 21.4312

Surface and Volume Properties
Accessible surface: 671.557	Positive charged surface: 444.334	Negative charged surface: 227.223	Volume: 377.25
Hydrophobic surface: 500.439	Hydrophilic surface: 171.118

Pharmacophoric Properties
Hydrogen bond donors: 1	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.