MMsINC Database Search


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MMsINC code: MMs00050213

Type: Neutral
Formula: C₂₃H₃₀O₂

SMILES:

Oc1c(cc(cc1C)C1(CC(CCC1)C)c1cc(C)c(O)c(c1)C)C

InChI:

InChI=1/C23H30O2/c1-14-7-6-8-23(13-14,19-9-15(2)21(24)16(3)10-19)20-11-17(4)22(25)18(5)12-20/h9-12,14,24-25H,6-8,13H2,1-5H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.978 kcal/mol

Physical Properties
Molecular Weight: 338.491 g/mol	logS: -6.40852	SlogP: 5.82768	Reactive groups: 0

Topological Properties
Globularity: 0.35946	Sterimol/B1: 2.38183	Sterimol/B2: 3.177	Sterimol/B3: 6.81066
Sterimol/B4: 8.96457	Sterimol/L: 13.0667

Surface and Volume Properties
Accessible surface: 611.858	Positive charged surface: 431.287	Negative charged surface: 180.571	Volume: 360.25
Hydrophobic surface: 518.872	Hydrophilic surface: 92.986

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

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.