MMsINC Database Search


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MMsINC code: MMs02517397

Type: Neutral
Formula: C₂₅H₃₀O₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)C(=O)\C=C/C=C\c1ccccc1)C(C)(C)C

InChI:

InChI=1/C25H30O2/c1-24(2,3)20-16-19(17-21(23(20)27)25(4,5)6)22(26)15-11-10-14-18-12-8-7-9-13-18/h7-17,27H,1-6H3/b14-10-,15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.835 kcal/mol

Physical Properties
Molecular Weight: 362.513 g/mol	logS: -8.14654	SlogP: 6.4395	Reactive groups: 1

Topological Properties
Globularity: 0.0570056	Sterimol/B1: 2.26989	Sterimol/B2: 3.54794	Sterimol/B3: 4.09959
Sterimol/B4: 9.64635	Sterimol/L: 17.5915

Surface and Volume Properties
Accessible surface: 662.725	Positive charged surface: 396.146	Negative charged surface: 266.579	Volume: 388.5
Hydrophobic surface: 524.835	Hydrophilic surface: 137.89

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.