MMsINC Database Search


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MMsINC code: MMs03420935

Type: Neutral
Formula: C₂₆H₃₂O₂

SMILES:

O(C(=O)c1ccc(cc1)\C=C(\C)/c1cc2c(cc1)C(CCC2(C)C)(C)C)CC

InChI:

InChI=1/C26H32O2/c1-7-28-24(27)20-10-8-19(9-11-20)16-18(2)21-12-13-22-23(17-21)26(5,6)15-14-25(22,3)4/h8-13,16-17H,7,14-15H2,1-6H3/b18-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.621 kcal/mol

Physical Properties
Molecular Weight: 376.54 g/mol	logS: -9.23552	SlogP: 6.7728	Reactive groups: 0

Topological Properties
Globularity: 0.21916	Sterimol/B1: 2.29395	Sterimol/B2: 3.87925	Sterimol/B3: 5.93628
Sterimol/B4: 9.95408	Sterimol/L: 14.2985

Surface and Volume Properties
Accessible surface: 654.31	Positive charged surface: 437.74	Negative charged surface: 216.57	Volume: 405.625
Hydrophobic surface: 530.664	Hydrophilic surface: 123.646

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.