MMsINC Database Search


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MMsINC code: MMs02298588

Type: Neutral
Formula: C₂₅H₂₆O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)/C(=C(/CC)\c1ccc(O)cc1)/CC

InChI:

InChI=1/C25H26O2/c1-3-24(20-10-14-22(26)15-11-20)25(4-2)21-12-16-23(17-13-21)27-18-19-8-6-5-7-9-19/h5-17,26H,3-4,18H2,1-2H3/b25-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.469 kcal/mol

Physical Properties
Molecular Weight: 358.481 g/mol	logS: -7.40663	SlogP: 6.9684	Reactive groups: 0

Topological Properties
Globularity: 0.0651728	Sterimol/B1: 2.41733	Sterimol/B2: 2.609	Sterimol/B3: 5.46569
Sterimol/B4: 7.1914	Sterimol/L: 21.048

Surface and Volume Properties
Accessible surface: 670.088	Positive charged surface: 407.581	Negative charged surface: 262.507	Volume: 380.5
Hydrophobic surface: 569.21	Hydrophilic surface: 100.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.