MMsINC Database Search


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MMsINC code: MMs03081328

Type: Neutral
Formula: C₂₃H₃₀O₃

SMILES:

O(C)c1cc(C)c(\C=C/C(=C/C=C/C(=C\C(OCC)=O)/C)/C)c(C)c1C

InChI:

InChI=1/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12-,16-10+,17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.272 kcal/mol

Physical Properties
Molecular Weight: 354.49 g/mol	logS: -7.81729	SlogP: 5.64556	Reactive groups: 0

Topological Properties
Globularity: 0.275787	Sterimol/B1: 4.33048	Sterimol/B2: 4.94398	Sterimol/B3: 6.2167
Sterimol/B4: 6.73014	Sterimol/L: 15.9668

Surface and Volume Properties
Accessible surface: 670.538	Positive charged surface: 471.197	Negative charged surface: 199.341	Volume: 382.375
Hydrophobic surface: 611.008	Hydrophilic surface: 59.53

Pharmacophoric Properties
Hydrogen bond donors: 0	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.