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MMsINC code: MMs03070675

Type: Neutral
Formula: C₂₆H₂₅NO₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)-c1[nH]c2c(c1CC(O)=O)c(cc(c2)C)C

InChI:

InChI=1/C26H25NO4/c1-16-11-17(2)25-20(14-24(28)29)26(27-21(25)12-16)19-9-10-22(23(13-19)30-3)31-15-18-7-5-4-6-8-18/h4-13,27H,14-15H2,1-3H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.417 kcal/mol

Physical Properties
Molecular Weight: 415.489 g/mol	logS: -6.91733	SlogP: 5.93281	Reactive groups: 0

Topological Properties
Globularity: 0.0415188	Sterimol/B1: 2.95249	Sterimol/B2: 4.26732	Sterimol/B3: 4.48821
Sterimol/B4: 7.93252	Sterimol/L: 21.1399

Surface and Volume Properties
Accessible surface: 725.604	Positive charged surface: 449.011	Negative charged surface: 272.836	Volume: 407.875
Hydrophobic surface: 610.723	Hydrophilic surface: 114.881

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

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Ions/Tautomers related molecules

MMs03070676
PUBCHEM-ZINC03755097