MMsINC Database Search


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MMsINC code: MMs00774054

Type: Neutral
Formula: C₂₄H₂₈O₃

SMILES:

O1C(OC2CCC(CC2)C(C)(C)C)(c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C24H28O3/c1-23(2,3)17-13-15-19(16-14-17)26-24(18-9-5-4-6-10-18)21-12-8-7-11-20(21)22(25)27-24/h4-12,17,19H,13-16H2,1-3H3/t17-,19+,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0107 kcal/mol

Physical Properties
Molecular Weight: 364.485 g/mol	logS: -7.38753	SlogP: 5.9911	Reactive groups: 0

Topological Properties
Globularity: 0.183148	Sterimol/B1: 3.6351	Sterimol/B2: 4.94817	Sterimol/B3: 5.61032
Sterimol/B4: 6.82577	Sterimol/L: 14.2158

Surface and Volume Properties
Accessible surface: 609.551	Positive charged surface: 366.562	Negative charged surface: 242.989	Volume: 372.875
Hydrophobic surface: 513.097	Hydrophilic surface: 96.454

Pharmacophoric Properties
Hydrogen bond donors: 0	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.