MMsINC Database Search


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MMsINC code: MMs03667952

Type: Neutral
Formula: C₂₃H₂₆O₃

SMILES:

Oc1c(cccc1C)C1C2(C)C(CC=C1C=C)(C)C(=O)C(C)=C(C)C2=O

InChI:

InChI=1/C23H26O3/c1-7-16-11-12-22(5)20(25)14(3)15(4)21(26)23(22,6)18(16)17-10-8-9-13(2)19(17)24/h7-11,18,24H,1,12H2,2-6H3/t18-,22+,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=235.774 kcal/mol

Physical Properties
Molecular Weight: 350.458 g/mol	logS: -4.03005	SlogP: 4.80112	Reactive groups: 1

Topological Properties
Globularity: 0.19739	Sterimol/B1: 4.11716	Sterimol/B2: 4.37591	Sterimol/B3: 4.59428
Sterimol/B4: 5.55102	Sterimol/L: 14.347

Surface and Volume Properties
Accessible surface: 552.008	Positive charged surface: 345.226	Negative charged surface: 206.783	Volume: 348.25
Hydrophobic surface: 436.429	Hydrophilic surface: 115.579

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.