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MMsINC code: MMs02906399

Type: Neutral
Formula: C₂₅H₃₄O₄

SMILES:

O(CC)c1cc(ccc1OCCCC)CCC(Oc1ccc(cc1)C(C)(C)C)=O

InChI:

InChI=1/C25H34O4/c1-6-8-17-28-22-15-9-19(18-23(22)27-7-2)10-16-24(26)29-21-13-11-20(12-14-21)25(3,4)5/h9,11-15,18H,6-8,10,16-17H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.797 kcal/mol

Physical Properties
Molecular Weight: 398.543 g/mol	logS: -6.93408	SlogP: 6.09987	Reactive groups: 0

Topological Properties
Globularity: 0.0193365	Sterimol/B1: 2.42784	Sterimol/B2: 2.81309	Sterimol/B3: 4.09925
Sterimol/B4: 9.09142	Sterimol/L: 23.8788

Surface and Volume Properties
Accessible surface: 785.215	Positive charged surface: 550.157	Negative charged surface: 235.058	Volume: 423.875
Hydrophobic surface: 644.901	Hydrophilic surface: 140.314

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.