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MMsINC code: MMs03068232

Type: Neutral
Formula: C₂₇H₂₇NO₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CC(O)=O

InChI:

InChI=1/C27H27NO3/c1-27(2,3)20-11-14-24-22(15-20)23(16-25(29)30)26(28-24)19-9-12-21(13-10-19)31-17-18-7-5-4-6-8-18/h4-15,28H,16-17H2,1-3H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.991 kcal/mol

Physical Properties
Molecular Weight: 413.517 g/mol	logS: -7.93869	SlogP: 6.60487	Reactive groups: 0

Topological Properties
Globularity: 0.0339236	Sterimol/B1: 3.81568	Sterimol/B2: 3.81651	Sterimol/B3: 4.04885
Sterimol/B4: 6.3976	Sterimol/L: 22.5109

Surface and Volume Properties
Accessible surface: 736.177	Positive charged surface: 438.004	Negative charged surface: 294.338	Volume: 414.125
Hydrophobic surface: 564.958	Hydrophilic surface: 171.219

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1

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Ions/Tautomers related molecules

MMs03068233
PUBCHEM-ZINC03746127