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MMsINC code: MMs01755832

Type: Neutral
Formula: C₂₃H₂₄O₅

SMILES:

O1c2c(cc(CC)c(O)c2)C(=O)C(c2cc3OCCCOc3cc2)=C1CCC

InChI:

InChI=1/C23H24O5/c1-3-6-19-22(15-7-8-18-21(12-15)27-10-5-9-26-18)23(25)16-11-14(4-2)17(24)13-20(16)28-19/h7-8,11-13,24H,3-6,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.645 kcal/mol

Physical Properties
Molecular Weight: 380.44 g/mol	logS: -6.04754	SlogP: 4.90237	Reactive groups: 1

Topological Properties
Globularity: 0.0671187	Sterimol/B1: 2.22122	Sterimol/B2: 3.74504	Sterimol/B3: 4.84026
Sterimol/B4: 7.47819	Sterimol/L: 18.0541

Surface and Volume Properties
Accessible surface: 638.117	Positive charged surface: 436.901	Negative charged surface: 201.216	Volume: 365.875
Hydrophobic surface: 502.089	Hydrophilic surface: 136.028

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.