MMsINC Database Search


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MMsINC code: MMs03093265

Type: Neutral
Formula: C₂₃H₃₆O₂

SMILES:

O(C(C)(C)C)C1CC2=CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C

InChI:

InChI=1/C23H36O2/c1-21(2,3)25-16-10-12-22(4)15(14-16)6-7-17-18-8-9-20(24)23(18,5)13-11-19(17)22/h6,16-19H,7-14H2,1-5H3/t16-,17+,18-,19-,22-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.021 kcal/mol

Physical Properties
Molecular Weight: 344.539 g/mol	logS: -4.83773	SlogP: 5.702	Reactive groups: 0

Topological Properties
Globularity: 0.102286	Sterimol/B1: 2.19909	Sterimol/B2: 3.81955	Sterimol/B3: 4.39012
Sterimol/B4: 5.24623	Sterimol/L: 16.2291

Surface and Volume Properties
Accessible surface: 573.062	Positive charged surface: 406.83	Negative charged surface: 166.232	Volume: 367.75
Hydrophobic surface: 445.568	Hydrophilic surface: 127.494

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.