MMsINC Database Search


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MMsINC code: MMs01727079

Type: Neutral
Formula: C₂₄H₃₆O₃

SMILES:

O1c2c(C3C(CCC(=O)C3)C1(C)C)c(O)cc(c2)C(CCCCCC)(C)C

InChI:

InChI=1/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.774 kcal/mol

Physical Properties
Molecular Weight: 372.549 g/mol	logS: -6.90397	SlogP: 6.264	Reactive groups: 0

Topological Properties
Globularity: 0.0390571	Sterimol/B1: 3.51728	Sterimol/B2: 3.928	Sterimol/B3: 4.92997
Sterimol/B4: 5.53481	Sterimol/L: 19.9612

Surface and Volume Properties
Accessible surface: 664.873	Positive charged surface: 468.811	Negative charged surface: 196.062	Volume: 393.5
Hydrophobic surface: 494.405	Hydrophilic surface: 170.468

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.