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MMsINC code: MMs03000122

Type: Neutral
Formula: C₂₅H₂₄O₄

SMILES:

O(C(C(CC)(C)c1ccccc1)c1ccccc1)C(=O)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C25H24O4/c1-3-25(2,21-15-8-5-9-16-21)22(18-11-6-4-7-12-18)29-24(28)20-14-10-13-19(17-20)23(26)27/h4-17,22H,3H2,1-2H3,(H,26,27)/t22-,25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.857 kcal/mol

Physical Properties
Molecular Weight: 388.463 g/mol	logS: -6.25204	SlogP: 5.7463	Reactive groups: 0

Topological Properties
Globularity: 0.190616	Sterimol/B1: 2.56307	Sterimol/B2: 5.99243	Sterimol/B3: 6.3675
Sterimol/B4: 7.58868	Sterimol/L: 15.2199

Surface and Volume Properties
Accessible surface: 640.222	Positive charged surface: 348.08	Negative charged surface: 292.142	Volume: 385.75
Hydrophobic surface: 498.879	Hydrophilic surface: 141.343

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03000123
PUBCHEM-ZINC03136886